Publications [LaTeX]

Books

Chapters of Books

1 - Response Functions in TDDFT: Concepts and Implementation
D. A. Strubbe, L. Lehtovaara, A. Rubio, M.A.L. Marques, and S. G. Louie
in "Fundamentals of Time-Dependent Functional Theory", edited by M.A.L. Marques, N. Maitra, F. Nogueira, E.K.U. Gross, and A. Rubio, chapter 7 (Springer-Verlag, Berlin), 139-166 (2012)

2 - Time-dependent electron localisation function: A tool to visualise and analyse ultrafast processes
A. Castro, T. Burnus, M.A.L. Marques, and E.K.U. Gross
in "Analysis and Control of Ultrafast Photoinduced Reactions", ed. by O. Kühn, L. Wöste, Springer Series in Chemical Physics Vol. 87, Springer, Heidelberg, 555-576 (2007)

3 - Propagators for the time-dependent Kohn-Sham equations
Alberto Castro, and M.A.L. Marques
in Time-dependent density functional theory, ed. by M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.K.U. Gross, Lecture Notes in Physics, Vol. 706, Springer, Berlin, 197-210 (2006)

4 - Time versus frequency space techniques
M.A.L. Marques, and Angel Rubio
in Time-dependent density functional theory, ed. by M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.K.U. Gross, Lecture Notes in Physics, Vol. 706, Springer, Berlin, 227-243 (2006)

5 - Biochromophores
X. Lopez, and M.A.L. Marques
in Time-dependent density functional theory, ed. by M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.K.U. Gross, Lecture Notes in Physics, Vol. 706, Springer, Berlin, 323-336 (2006)

6 - Density-Functional Theory
S. Kurth, M.A.L. Marques, and E.K.U. Gross
in Encyclopedia of Condensed Matter Physics, ed. by F. Bassani, J. Liedl, and P. Wyder (Elsevier), 395-402 (2005)

7 - A Tutorial on Density Functional Theory
F. Nogueira, A. Castro, and M.A.L. Marques
in A Primer in Density-Functional Theory, C. Fiolhais, F. Nogueira, and M.A.L. Marques (ed.), Lecture Notes in Physics, Vol. 620, Springer, Berlin, 218-256 (2003)

8 - Time-Dependent Density Functional Theory
M.A.L. Marques, and E.K.U. Gross
in A Primer in Density-Functional Theory, C. Fiolhais, F. Nogueira, and M.A.L. Marques (ed.), Lecture Notes in Physics, Vol. 620, Springer, Berlin., 144-184 (2003)

Edited

9 - Special issue in honor of Eberhard K.U. Gross for his 65th birthday
M.A.L. Marques, F. Nogueira, A. Rubio, and C.A. Ullrich (Eds.)
Eur. Phys. J. B 91, 297 (2018)

10 - Fundamentals of Time-Dependent Density Functional Theory
M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, and A. Rubio (Eds.)
Lecture Notes in Physics, Vol. 837 (Springer, Berlin) (2012)

11 - Time-dependent density-functional theory
M.A.L. Marques, and A. Rubio (guest editors)
Phys. Chem. Chem. Phys. 11, 4421-4688 (2009)

12 - Time-Dependent Density Functional Theory
M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.K.U. Gross (Eds.)
Lecture Notes in Physics, Vol. 706 (Springer, Berlin) (2006)

13 - A Primer in Density-Functional Theory
C. Fiolhais, F. Nogueira, and M.A.L. Marques (Eds.)
Lecture Notes in Physics, Vol. 620 (Springer, Berlin) (2003)

Translated

14 - A Teoria de Tudo - A origem e o destino do universo
Stephen W. Hawking
translated into Portuguese by M.A.L. Marques (Gradiva, Lisboa) (2010)

15 - Um Universo Diferente
Robert Laughlin
translated into Portuguese by M.A.L. Marques (Gradiva, Lisboa) (2008)

16 - O (Mau) Comportamento dos Mercados
Benoit Mandelbrot
translated into Portuguese by M.A.L. Marques (Gradiva, Lisboa) (2006)

Papers

International Journals

17 - Symmetry-based computational search for novel binary and ternary 2D materials
H.-C. Wang, J. Schmidt, M.A.L. Marques, L. Wirtz, and A.H. Romero
2D Mater. 10, 035007 (2023)

18 - Machine Learning guided high-throughput search of non-oxide garnets
J. Schmidt, H.-C. Wang, G. Schmidt, and M.A.L. Marques
npj Comput. Mater. 9, 63 (2023)

19 - Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
J. Schmidt, N. Hoffmann, H.-C. Wang, P. Borlido, P.J.M.A. Carriço, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques
Adv. Mater., 2210788 (2023)

20 - Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: a benchmark study
A. Ghosh, S. Jana, T. Rauch, F. Tran, M.A.L. Marques, S. Botti, L.A. Constantin, M.K. Niranjan, and P. Samal
J. Chem. Phys. 157, 124108 (2022)

21 - Roadmap on Machine Learning in Electronic Structure
H. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. Bartok, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, and L.M. Ghiringhelli
Electron. Struct. 4, 023004 (2022)

22 - A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
J. Schmidt, H.-C. Wang, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques
Sci. Data 9, 64 (2022)

23 - Superconductivity in S-rich phases of lanthanum sulfide under high pressure
K. Gao, W. Cui, Q. Wang, J. Hao, J. Shi, S. Botti, M.A.L. Marques, and Y. Li
Phys. Rev. Mater. 6, 064801 (2022)

24 - Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries
L. Sun, M.A.L. Marques, and S. Botti
J. Phys. Chem. C 126, 15019-15029 (2022)

25 - Superconductivity in antiperovskites
N. Hoffmann, T.F.T. Cerqueira, J. Schmidt, and M.A.L. Marques
npj Comput. Mater. 8, 150 (2022)

26 - Computational screening of materials with extreme gap deformation potentials
P. Borlido, J. Schmidt, H.-C. Wang, S. Botti, and M.A.L. Marques
npj Comput. Mater. 8, 156 (2022)

27 - Machine-learning correction to density-functional crystal structure optimization
R. Hussein, J. Schmidt, T. Barros, M.A.L. Marques, and Silvana Botti
MRS Bull. 47, 765-771 (2022)

28 - Many recent density functionals are numerically unstable
S. Lehtola, and M.A.L. Marques
J. Phys. Chem. 157, 174114 (2022)

29 - Atomically thin Pythagorean tilings in two-dimensions
A.W. Huran, H.-C. Wang, A. San-Miguel, and M.A.L. Marques
J. Phys. Chem. Lett. 12, 4972-4979 (2021)

30 - Two-dimensional binary metal-oxide quasicrystal approximants
A.W. Huran, H.-C. Wang, and M.A.L. Marques
2D Mater. 8, 045002 (2021)

31 - Superior carbon nanotube stability by molecular filling: a single-chirality study at extreme pressures. Carbon
C. Bousige, A. Stolz, S.D. Silva-Santos, J. Shi, W. Cui, C. Nie, M.A.L. Marques, E. Flahaut, M. Monthioux, and A. San-Miguel
Carbon 183, 884-892 (2021)

32 - First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride
C. Jara, T. Rauch, S. Botti, M.A.L. Marques, A. Norambuena, R. Coto, J.R. Maze, and F. Munoz
J. Phys. Chem. A 125, 1325-1335 (2021)

33 - Band gap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M.A.L. Marques, A. Patra, S. Jana, and P. Samal
J. Chem. Phys. 155, 104103 (2021)

34 - A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites
H.-C. Wang, J. Schmidt, S. Botti, and M.A.L. Marques
J. Mater. Chem. A 9, 8501-8513 (2021)

35 - Finding new crystalline compounds using chemical similarity
H.-C. Wang, S. Botti, and M.A.L. Marques
NPJ Comput. Mater. 7, 12 (2021)

36 - Machine learning the derivative discontinuity of density-functional theory
J. Gedeon, J. Schmidt, M.J.P. Hodgson, J. Wetherell, C.L. Benavides-Riveros, and M.A.L. Marques
Mach. Learn.: Sci. Technol. 3, 015011 (2021)

37 - Structure, Magnetism, and Thermal Stability of La₂NiO_2.5F₃: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm
J. Jacobs, M.A.L. Marques, H.-C. Wang, E. Dieterich, and S.G. Ebbinghaus
Inorg. Chem. 60, 13646-13657 (2021)

38 - Crystal-graph attention networks for the prediction of stable materials
J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, and M.A.L. Marques
Sci. Adv. 7, eabi7948 (2021)

39 - Iodine molecule modifications with high pressure
J. Shi, S. Botti, M.A.L. Marques, T. Shinmei, T. Irifune, E. Fonda, A.-M. Flank, P. Lagarde, O. Mathon, V. Pischedda, A. Polian, J.-P. Itié, and A. San-Miguel
Phys. Chem. Chem. Phys. 23, 3321-3326 (2021)

40 - Superconducting hydrogen tubes in hafnium hydrides at high pressure
K. Gao, W. Cui, J. Chen, Q. Wang, J. Hao, J. Shi S. Botti, M.A.L. Marques, and Y. Li
Phys. Rev. B 104, 214511 (2021)

41 - Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
L. Sun, M.A.L. Marques, and S. Botti
Nat. Comm. 12, 811 (2021)

42 - Point defects in hexagonal silicon
L. Sun, M.R.G. Marques, M.A.L. Marques, and S. Botti
Phys. Rev. Mater. 5, 064605 (2021)

43 - Authorship and co-citation cultural nature in Density Functional Theory
M. Dumaz, M.A.L. Marques, and A.H. Romero
Scientometrics 126, 6681-6695 (2021)

44 - Bishop hat silicene: a planar square silicon bilayer decorated with adatoms
P. Borlido, and M.A.L. Marques
Phys. Chem. Chem. Phys. 23, 16942-16947 (2021)

45 - A Global-optimization Study of the Phase Diagram of Free-standing Hydrogenated Two-dimensional Silicon
P. Borlido, M.A.L. Marques, and S. Botti
J. Phys. Chem. C 125, 6298-6305 (2021)

46 - Meta-local density functionals: a new rung on Jacobs ladder
S. Lehtola, and M.A.L. Marques
J. Chem. Theor. Comput. 17, 943-948 (2021)

47 - Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials
T. Rauch, F. Munoz, M.A.L. Marques, and S. Botti
Phys. Rev. B 104, 064105 (2021)

48 - Electronic structure of molecules, surfaces, and molecules on surfaces with the local modified Becke-Johnson exchange-correlation potential
T. Rauch, M.A.L. Marques, and S. Botti
J. Chem. Theor. Comput. 17, 4746-4755 (2021)

49 - Reduced density matrix functional theory for bosons
C.L. Benavides-Riveros, J. Wolff, M.A.L. Marques, and C. Schilling
Phys. Rev. Lett. 124, 180603 (2020)

50 - The CECAM Electronic Structure Library and the modular software development paradigm
M.J.T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.M. Elena, A. Garcia, V.M. Garcia-Suarez, L. Genovese, W.P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.H. Larsen, A. Lazzaro, I.V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M.A.L. Marques, J. Minar, S. Mohr, A.A. Mostofi, A. O Cais, M.C. Payne, T. Ruh, D.G.A. Smith, J.M. Soler, D.A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, and V.W. Yu
J. Chem. Phys. (AIP Scilight) 153, 024117 (2020)

51 - Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
N. Tancogne-Dejean, M.J.T. Oliveira, X. Andrade, H. Appel, C.H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A.A. Correa, U. De Giovannini, A. Delgado, F.G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A.H. Larsen, I.V. Lebedeva, M. Lüders, M.A.L. Marques, S.T. Ohlmann, S. Pipolo, M. Rampp, C.A. Rozzi, D.A. Strubbe, S.A. Sato, C. Schäfer, I. Theophilou, A. Welden, and A. Rubio
J. Chem. Phys. 152, 124119 (2020)

52 - Novel two-dimensional silicon–carbon binaries by crystal structure prediction
P. Borlido, A.W. Huran, M.A.L. Marques, and S. Botti
Phys. Chem. Chem. Phys. (selected as 2020 HOT PCCP Article) 22, 8442-8449 (2020)

53 - Validation of pseudopotential calculations for the electronic band gap of solids
P. Borlido, J. Doumont, F. Tran, M.A.L. Marques, and S. Botti
J. Chem. Theor. Comput. 16, 3620-3627 (2020)

54 - Exchange-correlation functionals for band gaps of solids: Benchmark, reparametrization and machine learning
P. Borlido, J. Schmidt, A.W. Huran, F. Tran, M.A.L. Marques, and S. Botti
NPJ Comput. Mater. 6, 96 (2020)

55 - Advanced Raman Spectroscopy of Cs₂AgBiBr₆ Double Perovskites and Identification of Cs₃Bi₂Br₉ Secondary Phases
P. Pistor, M. Meyns, M. Guc, H.-C. Wang, M.A.L. Marques, X. Alcobé, A. Cabot, and V. Izquierdo-Roca
Scr. Mater. 184, 24-29 (2020)

56 - Homogeneous electron gas in arbitrary dimensions
R. Schlesier, C.L. Benavides-Riveros, and M.A.L. Marques
Phys. Rev. B 102, 035123 (2020)

57 - Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials
T. Rauch, M.A.L. Marques, and S. Botti
J. Chem. Theor. Comput. 16, 2654-2660 (2020)

58 - Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential
T. Rauch, M.A.L. Marques, and S. Botti
Phys. Rev. B 101, 245163 (2020)

59 - The Abinit project: Impact, environment and recent developments
X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charrau, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, Ph. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D.R. Hamann, G. Hautier, X. He, N. Helbig, N. Holzwarth, Y. Jia, F. Jollet, W. Lafargue-Dit-Hauret, K. Lejaeghere, M.A.L. Marques, A. Martin, C. Martins, H.P.C. Miranda, F. Naccarato, K. Persson, G. Petretto, V. Planes, Y. Pouillon, S. Prokhorenko, F. Ricci, G.-M. Rignanese, A.H. Romero, M.M. Schmitt, M. Torrent, M.J. van Setten, B. Van Troeye, M.J. Verstraete, G. Zérah, and J.W. Zwanziger
Comput. Phys. Commun. 248, 107042 (2020)

60 - Tight-binding parameterizations of Ti and Ba oxides and their application for the prediction of two-dimensional phases
A.W. Huran, and M.A.L. Marques
Phys. Status Solidi B 257, 1900634 (2019)

61 - On the time evolution of fermionic occupation numbers
C.L. Benavides-Riveros, and M.A.L. Marques
J. Chem. Phys 151, 044112 (2019)

62 - Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
F. Tran, J. Doumont, L. Kalantari, A.W. Huran, M.A.L. Marques, and P. Blaha
J. Appl. Phys. 126, 110902 (2019)

63 - On the calculation of the band gap of periodic solids with MGGA functionals using the total energy
F. Tran, J. Doumont, P. Blaha, M.A.L. Marques, S. Botti, and A.P. Bartók
J. Chem. Phys. 151, 161102 (2019)

64 - Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylamine
H. Duim, H.-H. Fang, S. Adjokatse, G. ten Brink, M.A.L. Marques, B. Kooi, G.R. Blake, S. Botti, and M.A. Loi
Appl. Phys. Rev. (Press release) 6, 031401 (2019)

65 - Double perovskites as p-type conducting transparent semiconductors: A high-throughput search
Hai-Chen Wang, Paul Pistor, Miguel A. L. Marques, and Silvana Botti
J. Mater. Chem. A 7, 14705-14711 (2019)

66 - Machine Learning the Physical Non-Local Exchange-Correlation Functional of Density-Functional Theory
J. Schmidt, C.L. Benavides-Riveros, and M.A.L. Marques
J. Phys. Chem. Lett. 10, 6425-6431 (2019)

67 - Representability problem of density functional theory for superconductors
J. Schmidt, C.L. Benavides-Riveros, and M.A.L. Marques
Phys. Rev. B 99, 024502 (2019)

68 - Reduced density matrix functional theory for superconductors
J. Schmidt, C.L. Benavides-Riveros, and M.A.L. Marques
Phys. Rev. B 99, 224502 (2019)

69 - Recent advances and applications of machine learning in solid-state materials science
J. Schmidt, M.R.G. Marques, S. Botti, and M.A.L. Marques
NPJ Comput. Mater. (also appeared in PsiK newsletter, Scientific Highlight of the Month, March) 5, 83 (2019)

70 - Rare-earth magnetic nitride perovskites
J.A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, and M.A.L. Marques
J. Phys.: Materials 2, 025003 (2019)

71 - Computational acceleration of prospective dopant discovery in cuprous iodide
M. Graužinyte, S. Botti, M.A.L. Marques, S. Goedecker, and J.A. Flores-Livas
Phys. Chem. Chem. Phys. (inside front cover, selected as a 2019 HOT PCCP Article) 21, 18839-18849 (2019)

72 - Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures
M.R.G. Marques, J. Wolff, C. Steigemann, and M.A.L. Marques
Phys. Chem. Chem. Phys. 21, 6506-6516 (2019)

73 - Structural prediction of stabilized atomically-thin tin layers
P. Borlido, A.W. Huran, M.A.L. Marques, and S. Botti
NPJ 2D Mater. Appl. 3, 21 (2019)

74 - Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids
P. Borlido, T. Aull, A.W. Huran, Fabien Tran, M.A.L. Marques, and S. Botti
J. Chem. Theor. Comput. 15, 5069-5079 (2019)

75 - Stable Ordered Phases of Cuprous Iodide with Complexes of Copper Vacancies
S. Jaschik, M.R.G. Marques, M. Seifert, C. Rödl, S. Botti, and M.A.L. Marques
Chem. Mater. 31, 7877-7882 (2019)

76 - Propagators for the time-dependent Kohn-Sham equations: multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free Magnus methods
A. Gómez Pueyo, M.A.L. Marques, A. Rubio, and A. Castro
J. Chem. Theory Comput. 14, 3040-3052 (2018)

77 - Efficient automatized density-functional tight-binding parameterizations: Application to group IV elements
A. Huran, C. Steigemann, T. Frauenheim, B. Aradi, and M.A.L. Marques
J. Chem. Theory Comput. 14, 2947-2954 (2018)

78 - Static correlated functionals for reduced density matrix functional theory
C.L. Benavides-Riveros, and M.A.L. Marques
Eur. Phys. J. B (special issue for the 65th birthday of Hardy Gross) 91, 133 (2018)

79 - Predicting the stability of ternary intermetallics with density functional theory and machine learning
J. Schmidt, L. Chen, S. Botti, and M.A.L. Marques
J. Chem. Phys. 148, 241728 (2018)

80 - Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction
J. Shi, W. Cui, S. Botti, and M.A.L. Marques
Phys. Rev. Mater. 2, 023604 (2018)

81 - The ground state of two-dimensional silicon
P. Borlido, C. Rödl, M.A.L. Marques, and S. Botti
2D Mater. 5, 035010 (2018)

82 - Local hybrid density functional for interfaces
P. Borlido, M.A.L. Marques, and S. Botti
J. Chem. Theory Comput. 14, 939-947 (2018)

83 - Stable hybrid organic-inorganic halide perovskites for photovoltaics from ab-initio high-throughput calculations
S. Körbel, M.A.L. Marques, and S. Botti
J. Mater. Chem. A 6, 6463-6475 (2018)

84 - Size-dependent optical absorption of Cu₂ZnSn(Se,S)₄ quantum dot sensitizers from ab initio many-body methods
S. Körbel, P. Boulanger, X. Blase, M.A.L. Marques, and S. Botti
Eur. Phys. J. B (special issue for the 65th birthday of Hardy Gross) 91, 215 (2018)

85 - Recent developments in LIBXC - a comprehensive library of functionals for density functional theory
S. Lehtola, C. Steigemann, M.J.T. Oliveira, and M.A.L. Marques
Software X 7, 1-5 (2018)

86 - High-pressure phases of VO₂ from the combination of Raman scattering and ab initio structural search
V. Balédent, T.F.T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, C. Bellin, M. Marsi, J.-P. Itié, M. Gatti, M.A.L. Marques, S. Botti, and J.-P. Rueff
Phys. Rev. B 97, 024107 (2018)

87 - Efficient first-principles prediction of solid stability: Towards chemical accuracy
Y. Zhang, D.A. Kitchaev, J. Yang, T. Chen, S.T. Dacek, R. Sarmiento-Pérez, M.A.L. Marques, H. Peng, G. Ceder, J.P. Perdew, and J. Sun
NPJ Comput. Mater. 4, 9 (2018)

88 - From mesoscale to nanoscale mechanics in single-wall carbon nanotubes
A.C. Torres-Dias, T.F.T. Cerqueira, W. Cui, M.A.L. Marques, S. Botti, D. Machon, M.A. Hartmann, Y. Sun, D.J. Dunstan, and A. San-Miguel
Carbon 123, 145-150 (2017)

89 - Relating correlation measures: the importance of the energy gap
C.L. Benavides-Riveros, N.N. Lathiotakis, C. Schilling, and M.A.L. Marques
Phys. Rev. A 95, 032507 (2017)

90 - Towards a formal definition of static and dynamic electronic correlations
C.L. Benavides-Riveros, N.N. Lathiotakis, and M.A.L. Marques
Phys. Chem. Chem. Phys. 19, 12655-12664 (2017)

91 - Optimization of the ionization time of an atom with tailored laser pulses: a theoretical study
D. Kammerlander, A. Castro, and M.A.L. Marques
Eur. Phys. J. B 90, 91 (2017)

92 - Predicting the thermodynamic stability of solids combining density functional theory and machine learning
J. Schmidt, J. Shi, P. Borlido, L. Chen, S. Botti, and M.A.L. Marques
Chem. Mater. 29, 5090-5103 (2017)

93 - High-throughput search of ternary chalcogenides for p-type transparent electrodes
J. Shi, T.F.T. Cerqueira, W. Cui, F. Nogueira, S. Botti, and M.A.L. Marques
Sci. Rep. 7, 43179 (2017)

94 - Emergence of superconductivity in doped H₂O ice at high pressure
J.A. Flores-Livas, A. Sanna, M. Grauzinyte, A. Davydov, S. Goedecker, and M.A.L. Marques
Sci. Rep. 7, 6825 (2017)

95 - Structural prediction of two-dimensional materials under strain
P. Borlido, C. Steigemann, N.N. Lathiotakis, M.A.L. Marques, and S. Botti
2D Mater. 4, 045009 (2017)

96 - Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study
R.S. Alencar, W. Cui, A.C. Torres-Dias, T.F.T. Cerqueira, S. Botti, M.A.L. Marques, O.P. Ferreira, Ch. Laurent, A. Weibel, D. Machon, D.J. Dunstan, A.G. Souza Filho, and A. San-Miguel
Carbon 125, 429-436 (2017)

97 - Radial collapse of carbon nanotubes for conductivity optimized polymer composites
F. Balima, S. Le Floch, C. Adessi, T.F.T. Cerqueira, N. Blanchard, R. Arenal, A. Brûlet, M.A.L. Marques, S. Botti, and A. San-Miguel
Carbon 106, 64-73 (2016)

98 - Topological Crystalline Insulator in a New Bi Semiconducting Phase
F. Munoz, M.G. Vergniory, T. Rauch, J. Henk, E.V. Chulkov, I. Mertig, S. Botti, M.A.L. Marques, and A.H. Romero
Sci. Rep. 6, 21790 (2016)

99 - The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining
H. Glawe, A. Sanna, E.K.U. Gross, and M.A.L. Marques
New J. Phys. 18, 093011 (2016)

100 - Novel crystal structures for lithium-silicon alloy predicted by minima hopping method
I. Valencia-Jaime, R. Sarmiento-Pérez, S. Botti, M.A.L. Marques, M. Amsler, S. Goedecker, and A.H. Romero
J. Alloys Compd. 655, 147-154 (2016)

101 - Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search
J. Shi, W. Cui, J.A. Flores-Livas, A. San-Miguel, S. Botti, and M.A.L. Marques
Phys. Chem. Chem. Phys. 18, 8108-8114 (2016)

102 - Stable single-phase Zn-rich Cu₂ZnSnSe₄ through In doping
S. Hartnauer, S. Körbel, M.A.L. Marques, S. Botti, P. Pistor, and R. Scheer
APL Mater. 4, 070701 (2016)

103 - Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations
S. Körbel, M.A.L. Marques, and S. Botti
J. Mater. Chem. C 4, 3157-3167 (2016)

104 - Prediction and synthesis of a non-Zintl silicon clathrate
T.F.T. Cerqueira, Stéphane Pailhès, Régis Debord, Valentina M. Giordano, Romain Viennois, Jingming Shi, Silvana Botti, and M.A.L. Marques
Chem. Mater. 28, 3711-3717 (2016)

105 - Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure
W. Cui, T.F.T. Cerqueira, S. Botti, M.A.L. Marques, and A. San-Miguel
Phys. Chem. Chem. Phys. 18, 19926-19932 (2016)

106 - Superconductivity in an expanded phase of ZnO: an ab initio study
D. Hapiuk, M.A.L. Marques, P. Mélinon, J. A. Flores-Livas, S. Botti, and B. Masenelli
New J. Phys. 17, 043034 (2015)

107 - Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N. Lathiotakis, M.A.L. Marques, and Nicole Helbig
J. Chem. Phys. 142, 154108 (2015)

108 - Insights into the modulation of light absorption by chlorophyll in green plants
Joaquim Jornet-Somoza, Joseba Alberdi-Rodriguez, Bruce F. Milne, Xavier Andrade, M.A.L. Marques, Fernando Nogueira, Micael J. T. Oliveira, and Angel Rubio
Phys. Chem. Chem. Phys. 17, 26599-26606 (2015)

109 - Low-density silicon allotropes for photovoltaic applications
Maximilian Amsler, Silvana Botti, M.A.L. Marques, Thomas J. Lenosky, and Stefan Goedecker
Phys. Rev. B 92, 014101 (2015)

110 - Optimized Exchange and Correlation Functional for the Calculation of Energies of Formation
R. Sarmiento-Pérez, S. Botti, and M.A.L. Marques
J. Chem. Theory Comput. 11, 3844-3850 (2015)

111 - Novel phases of lithium-aluminum binaries from first-principles structural search
R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, A.H. Romero, S. Botti, and M.A.L. Marques
J. Chem. Phys. 142, 024710 (2015)

112 - Prediction of Stable Nitride Perovskites
R. Sarmiento-Pérez, T.F.T. Cerqueira, Sabine Körbel, Silvana Botti, and M.A.L. Marques
Chem. Mater. 27, 5957-5963 (2015)

113 - Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation
S. Körbel, D. Kammerlander, R. Sarmiento-Pérez, C. Attaccalite, M.A.L. Marques, and S. Botti
Phys. Rev. B 91, 075134 (2015)

114 - Detection of novel Cu₂Zn₅SnSe₈ and Cu₂Zn₆SnSe₉ phases in co-evaporated Cu₂ZnSnSe₄ thin-films
T. Schwarz, M.A.L. Marques, S. Botti, M. Mousel, A. Redinger, S. Siebentritt, O. Cojocaru-Mirédin, D. Raabe, and P.-P. Choi
Appl. Phys. Lett. 107, 172102 (2015)

115 - Materials design on-the-fly
T.F.T. Cerqueira, R. Sarmiento-Pérez, M. Amsler, F. Nogueira, S. Botti, and M.A.L. Marques
J. Chem. Theory Comput. 11, 3955-3960 (2015)

116 - Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction
T.F.T. Cerqueira, Sun Lin, M. Amsler, S. Goedecker, S. Botti, and M.A.L. Marques
Chem. Mater. 27, 4562-4573 (2015)

117 - Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
X. Andrade, D. Strubbe, U. De Giovannini, A. Hjorth Larsen, M.J.T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M. Verstraete, L. Stella, F. Nogueira, A. Aspuru-Guzik, A. Castro, M.A.L. Marques, and A. Rubio
Phys. Chem. Chem. Phys. 17, 31371-31396 (2015)

118 - Ab initio calculations of the ground and excited states of the YN molecule including spin-orbit effects
A. Farhat, M.A.L. Marques, and S.N. Abdul-Al
Chem. Phys. 429, 33-43 (2014)

119 - Construction of the B88 exchange-energy functional in two dimensions
J. Vilhena, E. Rasanen, M.A.L. Marques, and S. Pittalis
J. Chem. Theory Comput. 10, 1837-1842 (2014)

120 - Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira, M.A.L. Marques, Fernando D. Vila, J. J. Rehr, G.-M. Rignanese, and Aihui Zhou
Phys. Rev. B 89, 064305 (2014)

121 - Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”
M. Amsler, J.A. Flores-Livas, S. Botti, M.A.L. Marques, and S. Goedecker
Phys. Rev. Lett. 112, 199801 (2014)

122 - Benchmark Many-Body GW and Bethe-Salpeter calculations for small transition-metal molecules
S. Körbel, P. Boulanger, I. Duchemin, X. Blase, M.A.L. Marques, and S. Botti
J. Chem. Theory Comput. 10, 3934-3943 (2014)

123 - Novel structural motif in low energy phases of NaSc(BH₄)₄
T. D. Huan, M. Amsler, S. Botti, M.A.L. Marques, and S. Goedecker
J. Chem. Phys. 140, 124708 (2014)

124 - Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities
T.F.T. Cerqueira, M. Oliveira, and M.A.L. Marques
J. Chem. Theory Comput. 10, 5625-5629 (2014)

125 - Density-functional tight-binding study of the collapse of Carbon Nanotubes under hydrostatic pressure
T.F.T. Cerqueira, S. Botti, A. San Miguel, and M.A.L. Marques
Carbon 69, 355-360 (2014)

126 - Probing Time-Dependent Molecular Dipoles on the Attosecond Timescale
Ch. Neidel, J. Klei, C.-H. Yang, A. Rouzée, M. J. J. Vrakking, K. Klünder, M. Miranda, C. L. Arnold, T. Fordell, A. L’Huillier, M. Gisselbrecht, P. Johnsson, M.P. Dinh, E. Suraud, P.-G. Reinhard, V. Despré, M.A.L. Marques, and F. Lépine
Phys. Rev. Lett. 111, 033001 (2013)

127 - Full Color Modulation of Firefly Luciferase through Engineering with Unified Stark Effect
Duanjun Cai, M.A.L. Marques, and Fernando Nogueira
J. Phys. Chem. B 117, 13725-13730 (2013)

128 - Benchmarking the starting points of the GW approximation for molecules
Fabien Bruneval, and M.A.L. Marques
J. Chem. Theory Comput. 9, 324 (2013)

129 - Atomic and electronic properties of quasi-one-dimensional MoS₂ nanowires
L. Fernandez Seivane, H. Barrón, S. Botti, M.A.L. Marques, A. Rubio, and X. Lopez-Lozano
J. Mater. Res. 28, 240-249 (2013)

130 - Prediction of a novel monoclinic carbon allotrope
M. Amsler, J. Flores-Livas, M.A.L. Marques, S. Botti, and S. Goedecker
Eur. Phys. J. B 86, 383 (2013)

131 - Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
M. Amsler, S. Botti, M.A.L. Marques, and S. Goedecker
Phys. Rev. Lett. 111, 136101 (2013)

132 - Ab-initio electronic gaps of Ge nanodots: the role of self-energy effects
M. Marsili, S. Botti, M. Palummo, E. Degoli, O. Pulci, H-C. Weissker, M.A.L. Marques, S. Ossicini, and R. Del Sole
J. Phys. Chem. C 117, 14229-14234 (2013)

133 - Comment on "Topological insulators in ternary compounds with honeycomb lattice"
M.G. Vergniory, M.A.L. Marques, S. Botti, M. Amsler, S. Goedecker, E.V. Chulkov, A. Ernst, and A.H. Romero
Phys. Rev. Lett. 110, 129701 (2013)

134 - Sodium-gold binaries: novel structures for ionic compounds from ab initio structural search
R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, S. Botti, M.A.L. Marques, and A.H. Romero
New J. of Phys. 15, 115007 (2013)

135 - Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism
S. Botti, and M.A.L. Marques
Phys. Rev. Lett. 110, 226404 (2013)

136 - Carbon structures and defect-planes in diamond at high pressure
S. Botti, M. Amsler, J.A. Flores-Livas, P. Ceria, S. Goedecker, and M.A.L. Marques
Phys. Rev. B 88, 014102 (2013)

137 - Low-Energy Polymeric Phases of Alanates
T.D. Huan, M. Amsler, M.A.L. Marques, S. Botti, A. Willand, and S. Goedecker
Phys. Rev. Lett. 110, 135502 (2013)

138 - The crystal structure of the p-type transparent conductive oxide CuBO₂
T.F.T. Cerqueira, R. Sarmiento-Pérez, F. Trani, M. Amsler, S. Goedecker, M.A.L. Marques, and S. Botti
MRS Communications 3, 157-160 (2013)

139 - Ab initio calculation of the low-lying electronic states of the ZrN molecule
A. Farhat, M. Korek, M.A.L. Marques, and S.N. Abdul-Al
Can. J. Chem. 90, 631-639 (2012)

140 - Kirzhnits gradient expansion in two dimensions
A. Putaja, E. Räsänen, R. van Leeuwen, J.G. Vilhena, and M.A.L. Marques
Phys. Rev. B 85, 165101 (2012)

141 - p-doping in expanded phases of ZnO: An ab initio study
D. Hapiuk, M.A.L. Marques, P. Melinon, J.A. Flores-Livas, S. Botti, and B. Masenelli
Phys. Rev. Lett. 108, 115903 (2012)

142 - Raman activity of sp3 carbon allotropes under pressure: A density functional theory study
J.A. Flores-Livas, L. Lehtovaara, M. Amsler, S. Goedecker, S. Pailhès, S. Botti, A. San Miguel, and M.A.L. Marques
Phys. Rev. B 85, 155428 (2012)

143 - High pressure structures of disilane and their superconducting properties
J.A. Flores-Livas, M. Amsler, T.J. Lenosky, L. Lehtovaara, S. Botti, M.A.L. Marques, and S. Goedecker
Phys. Rev. Lett. 108, 117004 (2012)

144 - Violation of a local form of the Lieb-Oxford bound
J.G. Vilhena, E. Räsänen L. Lehtovaara, and M.A.L. Marques
Phys. Rev. A 85, 052514 (2012)

145 - The crystal structure of cold compressed graphite
M. Amsler, J.A. Flores-Livas, L. Lehtovaara, F. Balima, S.A. Ghasemi, D. Machon, S. Pailhès, A. Willand, D. Caliste, S. Botti, A. San Miguel, S. Goedecker, and M.A.L. Marques
Phys. Rev. Lett. 108, 065501 (2012)

146 - Novel structural motifs in low energy phases of LiAlH₄
M. Amsler, J.A. Flores-Livas, T.D. Huan. S. Botti, M.A.L. Marques, and S. Goedecker
Phys. Rev. Lett. 108, 205505 (2012)

147 - Libxc: a library of exchange and correlation functionals for density functional theory
M.A.L. Marques, M.J.T. Oliveira, and T. Burnus
Comput. Phys. Commun. 183, 2272-2281 (2012)

148 - Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
S. Botti, J.A. Flores-Livas, M. Amsler, S. Goedecker, and M.A.L. Marques
Phys. Rev. B (Rapid Comm.) 86, 121204(R) (2012)

149 - Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory
U. De Giovannini, D. Varsano, M.A.L. Marques, H. Appel, E.K.U. Gross, and A. Rubio
Phys. Rev. A 85, 062515 (2012)

150 - TDDFT in massively parallel computer architectures: the octopus project
Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, Micael J.T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and M.A.L. Marques
J. Phys.: Condens. Matter 24, 233202 (2012)

151 - Optimal control of the electronic current density: Application to one- and two-dimensional one-electron systems
D. Kammerlander, A. Castro, and M.A.L. Marques
Phys. Rev. A 83, 043413 (2011)

152 - Accurate Color Tuning of Firefly Chromophore by Modulation of Local Polarization Electrostatic Fields
Duanjun Cai, M.A.L. Marques, and Fernando Nogueira
J. Phys. Chem. B 115, 329-332 (2011)

153 - Enhancing the superconducting transition temperature of BaSi₂ by structural tuning
J.A. Flores-Livas, R. Debord, S. Botti, A. San Miguel, M.A.L. Marques, and S. Pailhès
Phys. Rev. Lett. 106, 087002 (2011)

154 - Superconductivity in Layered Binary Silicides: A density functional theory study
J.A. Flores-Livas, R. Debord, S. Botti, A. San Miguel, S. Pailhès, and M.A.L. Marques
Phys. Rev. B 84, 184503 (2011)

155 - Simple preconditioning for time-dependent density functional perturbation theory
L. Lehtovaara, and M.A.L. Marques
J. Chem. Phys. 135, 014103 (2011)

156 - Density-based mixing parameter for hybrid functionals
M.A.L. Marques, J. Vidal, M.J.T. Oliveira, L. Reining, and S. Botti
Phys. Rev. B 83, 035119 (2011)

157 - Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations
M.J.T. Oliveira, S. Botti, and M.A.L. Marques
Phys. Chem. Chem. Phys. 13, 15055-15061 (2011)

158 - Density functional theory beyond the linear regime: Validating adiabatic LDA
N. Helbig, J.I. Fuks, M. Casula, M.J. Verstraete, M.A.L. Marques, I. V. Tokatly, and A. Rubio
Phys. Rev. A 83, 032503 (2011)

159 - Band structures of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from many-body methods
S. Botti, D. Kammerlander, and M.A.L. Marques
Appl. Phys. Lett. 98, 241915 (2011)

160 - Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity
Bruce F. Milne, M.A.L. Marques, and Fernando Nogueira
Phys. Chem. Chem. Phys. 12, 14285-14293 (2010)

161 - Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores
D. Cai, M.A.L. Marques, B. F. Milne, and F. Nogueira
J. Phys. Chem. Lett. 1, 2781-2787 (2010)

162 - Band structures of delafossite transparent conductive oxides from a self-consistent GW approach
F. Trani, J. Vidal, S. Botti, and M.A.L. Marques
Phys. Rev. B 82, 085115 (2010)

163 - Effects of electronic and lattice polarization on the band-structure of delafossite transparent conductive oxides
J. Vidal, F. Trani, F. Bruneval, M.A.L. Marques, and S. Botti
Phys. Rev. Lett. 104, 136401 (2010)

164 - Excitonic effects in the optical properties of CdSe nanowires
J.G. Vilhena, S. Botti, and M.A.L. Marques
Appl. Phys. Lett. 96, 123106 (2010)

165 - Toward an all-round semi-local potential for the electronic exchange
M.J.T. Oliveira, Esa Räsänen, Stefano Pittalis, and M.A.L. Marques
J. Chem. Theory Comput. 6, 3664-3670 (2010)

166 - Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M.A.L. Marques, F. Eich, T. Baldsiefen, A. Zacarias, and E. K. U. Gross
Z. Phys. Chem. 224, 467-480 (2010)

167 - The challenge of predicting optical properties of biomolecules: pros and cons of time-dependent density-functional theory
A. Castro, M.A.L. Marques, D. Varsano, F. Sottile, and A. Rubio
C. R. Physique 10, 469-490 (2009)

168 - Towards a gauge invariant method for molecular chiroptical properties in TDDFT
D. Varsano, L. A. Espinosa-Leal, X. Andrade, M.A.L. Marques, R. di Felice, and A. Rubio
Phys. Chem. Chem. Phys. 11, 4481-4489 (2009)

169 - Photoabsorption Spectra of Small Cationic Xenon Clusters from Time-Dependent Density Functional Theory
M.J.T. Oliveira, F. Nogueira, M.A.L. Marques, and Angel Rubio
J. Chem. Phys. 131, 214302 (2009)

170 - Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas
N.N. Lathiotakis, S. Sharma, J.K. Dewhurst, F.G. Eich, M.A.L. Marques, and E.K.U. Gross
Phys. Rev. A 79, 040501(R) (2009)

171 - Optical and magnetic properties of boron fullerenes
S. Botti, A. Castro, N.N. Lathiotakis, X. Andrade, and M.A.L. Marques
Phys. Chem. Chem. Phys. 11, 4523-4527 (2009)

172 - Alloying effects on the optical properties of Ge_1-xSi_x nanocrystals from TDDFT and comparison with effective-medium theory
S. Botti, H.-C. Weissker, and M.A.L. Marques
Phys. Rev. B 79, 155440 (2009)

173 - Density gradients for the exchange energy of electrons in two dimensions
S. Pittalis, E. Räsänen, J.G. Vilhena, and M.A.L. Marques
Phys. Rev. A 79, 012503 (2009)

174 - The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures
A. Castro, M.A.L. Marques, A.H. Romero, M.J.T. Oliveira, and A. Rubio
J. Chem. Phys. 129, 144110 (2008)

175 - Empirical Functionals for Reduced Density Matrix Functional Theory
M.A.L. Marques, and N.N. Lathiotakis
Phys. Rev. A 77, 032509 (2008)

176 - On the use of Neumann principle for the calculation of the polarizability tensor
M.J.T. Oliveira, Alberto Castro, M.A.L. Marques, and A. Rubio
J. Nanosci. Nanotechno. 8, 3392-3398 (2008)

177 - Benchmark calculations for reduced density-matrix functional theory
N.N. Lathiotakis, and M.A.L. Marques
J. Chem. Phys. 128, 184103 (2008)

178 - Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces
S. Botti, A. Castro, X. Andrade, A. Rubio, and M.A.L. Marques
Phys. Rev. B 78, 035333 (2008)

179 - Local correlation functional for electrons in two dimensions
S. Pittalis, E. Räsänen, and M.A.L. Marques
Phys. Rev. B 78, 195322 (2008)

180 - Specification of an extensible and portable file format for electronic structure and crystallographic data
X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M.A.L. Marques, V. Olevano, Y. Pouillon, and M.J. Verstraete
Comp. Mater. Sci. 43, 1056-1065 (2008)

181 - Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons
M.A.L. Marques, A. Castro, G. Malloci, G. Mulas, and S. Botti
J. Chem. Phys. 127, 014107 (2007)

182 - Identification of CdSe fullerene-like nanoparticles from optical spectroscopy calculations
S. Botti, and M.A.L. Marques
Phys. Rev. B 75, 035311 (2007)

183 - A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
X. Andrade, S. Botti, M.A.L. Marques, and A. Rubio
J. Chem. Phys. 126, 184106 (2007)

184 - octopus: a tool for the application of time-dependent density functional theory
A. Castro, H. Appel, Micael Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M.A.L. Marques, E.K.U. Gross, and A. Rubio
Phys. Stat. Sol. B (also appeared in PsiK newsletter, Scientific Highlight of the Month, January) 243, 2465-2488 (2006)

185 - Ab-initio prediction of pressure induced superconductivity in potassium
A. Sanna, C. Franchini, A. Floris, G. Profeta, N.N. Lathiotakis, M. Lueders, M.A.L. Marques, E.K.U. Gross, A. Continenza, and S. Massidda
Phys. Rev. B 73, 144512 (2006)

186 - A TDDFT study of the excited states of DNA bases and their assemblies
D. Varsano, R. Di Felice, M.A.L. Marques, and A. Rubio
J. Phys. Chem. B 110, 7129-7138 (2006)

187 - Superconducting properties of Lithium, Potassium and Aluminium under extreme pressure: A first-principles study
G. Profeta, C. Franchini, N.N. Lathiotakis, A. Floris, A. Sanna, M.A.L. Marques, M. Lüders, S. Massidda, E.K.U. Gross, and A. Continenza
Phys. Rev. Lett. 96, 047003 (2006)

188 - Magnetic response and NMR spectra of carbon nanotubes from ab initio calculations
M.A.L. Marques, M. d Avezac, and F. Mauri
Phys. Rev. B 73, 125433 (2006)

189 - Superconducting properties of MgB₂ from first principles
A. Floris, G. Profeta, N.N. Lathiotakis, M. Lueders, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, and S. Massidda
Phys. Rev. Lett. 94, 37004 (2005)

190 - Ab-initio theory of superconductivity -- I: Density functional formalism and approximate functionals
M. Lüders, M.A.L. Marques, N.N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, and E.K.U. Gross
Phys. Rev. B 72, 024545 (2005)

191 - The planar-to-tubular structural transition in boron clusters from optical absorption
M.A.L. Marques, and S. Botti
J. Chem. Phys. 123, 014310 (2005)

192 - Ab-initio theory of superconductivity -- II: Application to elemental metals
M.A.L. Marques, M. Lüders, N.N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E.K.U. Gross, and S. Massidda
Phys. Rev. B 72, 024546 (2005)

193 - A viable way to tailor carbon nanomaterials by irradiation-induced transformations
R. Caudillo, H.E. Troiani, M. Miki-Yoshida, M.A.L. Marques, A. Rubio, and M.J. Yacaman
Rad. Phys. Chem. 73, 334-339 (2005)

194 - Time-dependent electron localization function
T. Burnus, M.A.L. Marques, and E.K.U. Gross
Phys. Rev. A (Rap. Comm.) 71, 10501 (2005)

195 - Optical Absorption of the Blue Fluorescent Protein: a First Principles Study
X. Lopez, M.A.L. Marques, A. Castro, and A. Rubio
J. Am. Chem. Soc. 127, 12329-12337 (2005)

196 - Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation
A. Castro, M.A.L. Marques, J. A. Alonso, G. F. Bertsch, and A. Rubio
Eur. Phys. J. D 28, 211-218 (2004)

197 - Propagators for the time-dependent Kohn-Sham equations
A. Castro, M.A.L. Marques, and A. Rubio
J. Chem. Phys 121, 3425-3433 (2004)

198 - Optical properties of nanostructures from time-dependent density functional theory
Alberto Castro, M.A.L. Marques, Julio A. Alonso, and Angel Rubio
J. Comp. Theoret. Nanoscience 1, 231-255 (2004)

199 - Time-dependent density functional theory
M.A.L. Marques, and E.K.U. Gross
Annu. Rev. Phys. Chem. 55, 427-455 (2004)

200 - On the breaking of carbon nanotubes under tension
M.A.L. Marques, H.E. Troiani, M. Miki-Yoshida, M. Jose-Yacaman, and A. Rubio
Nano Lett. 4, 811-815 (2004)

201 - Direct observation of the mechanical properties of single wall carbon nanotubes and their heterojunctions at the atomic level
H. E. Troiani, M. Miki-Yoshida, G. A. Camacho-Bragado, M.A.L. Marques, A. Rubio, J. A. Ascencio, and M. Jose-Yacaman
Nano Lett. 3, 751-755 (2003)

202 - octopus: a first-principles tool for excited electron-ion dynamics
M.A.L. Marques, Alberto Castro, George F. Bertsch, and Angel Rubio
Comput. Phys. Commun. 151, 60-78 (2003)

203 - Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein
M.A.L. Marques, Xabier Lopez, Daniele Varsano, Alberto Castro, and Angel Rubio
Phys. Rev. Lett. 90, 258101 (2003)

204 - Can optical spectroscopy directly elucidate the ground state of C₂₀?
A. Castro, M.A.L. Marques, J. A. Alonso, G. F. Bertsch, K. Yabana, and A. Rubio
J. Chem. Phys. 116, 1930-1933 (2002)

205 - Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory
M.A.L. Marques, Alberto Castro, and Angel Rubio
J. Chem. Phys. 115, 3006-3014 (2001)

206 - Local Density Approximation for superconductors
S. Kurth, M.A.L. Marques, M. Lueders, and E.K.U. Gross
Phys. Rev. Lett. 83, 2628 (1999)

207 - Tests of a density-based pseudopotential for sixteen simple metals
L. Pollack, J. P. Perdew, J. He, M.A.L. Marques, F. Nogueira, and C. Fiolhais
Phys. Rev. B 55, 15544-15551 (1997)

Portuguese Journals

208 - O que É a Teoria dos Funcionais da Densidade?
M.A.L. Marques, and S. Botti
Gazeta de Física 29-4, 10-15 (2006)

Proceedings

International Conferences

209 - Semi-local density functional for the exchange-correlation energy of electrons in two dimensions
E. Rasanen, S. Pittalis, J.G. Vilhena, and M.A.L. Marques
Int. J. Quantum Chem. 110, 2308 (2010)

210 - Superconducting properties of MgB₂ from first principles
A. Floris, A. Sanna, M. Luders, G. Profeta, N.N. Lathiotakis, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, and S. Massidda
Physica C 456, 45-53 (2007)

211 - A method to synthesize and tailor carbon nanotubes by electron irradiation in the TEM
R. Caudillo, M. José-Yacaman, H. E. Troiani, M.A.L. Marques, and A. Rubio
in Carbon Nanotubes, ed. by V.N. Popov and P. Lambin, NATO Science Series II, Vol. 222, Springer, Berlin, 49-50 (2006)

212 - Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2
A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N.N. Lathiotakis, M.A.L. Marques, M. Lüders, and E.K.U. Gross
Journal of Superconductivity 18, 649-652 (2005)

213 - Excited states properties of nanostructures and biomolecules through time dependent density functional theory
A. Castro, M.A.L. Marques, X. Lopez, D. Varsano, and A. Rubio
in Modeling and Simulating Materials Nanoworld, Vol.44, ed. by P. Vincenzini and F. Zerbetto, ISBN: 88-86538-47-2 (Techna Group, Faenza), 329-336 (2004)

214 - Time and energy-resolved two photon photoemission of the Cu(100) and Cu(111) metal surfaces
D. Varsano, M.A.L. Marques, and A. Rubio
Computational Materials Science 30, 110-115 (2004)

215 - The electron gas in TDDFT and SCDFT
M.A.L. Marques, and E.K.U. Gross
Proceedings of the International School of Physics "Enrico Fermi", Course CLVII: The electron liquid paradigm in condensed matter physics, ed. by G.F. Giuliani and G. Vignale, 127-167 (2004)

216 - Density Functional Theory for Superconductors
N.N. Lathiotakis, M.A.L. Marques, M. Lueders, and E.K.U. Gross
Int. J. Quant. Chem. 99, 790-797 (2004)

217 - Calculating the critical temperature of superconductors from first principles
E.K.U. Gross, M.A.L. Marques, M. Lueders, and L. Fast
Density-Functional Theory and its Applications to Materials, Vic Van Doren, ed(s), American Institute of Physics CP 577, 177-182 (2001)

218 - Relativistic theory of superconductivity
K. Capelle, M.A.L. Marques, and E. K. U. Gross
Condensed Matter Theories (Nova, New York) 16, 253 (2001)

219 - Theory of relativistic effects in superconductors
M.A.L. Marques, K. Capelle, and E.K.U. Gross
Physica C 317-318, 508-510 (1999)

Communications

Invited

220 - Some thoughts about old and new density functionals
M.A.L. Marques
APS March Meeting 2012, Session Q35: Focus Session: DFT VI: New Functional Developments, 29/02 (2012)

221 - The electronic structure of delafossite transparent conductive oxides
M.A.L. Marques
MORE 2010 - Meeting on Optical Response in Extended Systems, Vienna, Austria, 3-5/11/2010 (2010)

222 - libxc - a library of exchange and correlation functionals
M.A.L. Marques
ABINIT 2009 - 4th developer workshop, organized by P. Blaise et al., Autrans (France) 24-27/3/2009 (2009)

223 - The frequency dependent Sterheimer equation in TDDFT
M.A.L. Marques
Time-Dependent Density Functional Theory - Gordon Research Conference, C. Ullrich and K. Burke (chairs), Colby College, Maine, 15-20/7/2007 (2007)

224 - Applications of TDDFT for finite systems
M.A.L. Marques
Summer school on Ab-initio Many-Body Theory, organized by Angel Rubio, et al. San Sebastián, Spain, 22-29/07/2007 (2007)

225 - The frequency dependent Sterheimer equation in TDDFT
M.A.L. Marques
12th Nanoquanta Workshop on Electronic Excitations, organized by Valerio Olevano et al. Aussois, France, 18-22/07/2007 (2007)

226 - Absorption spectra of biological systems from TDDFT
M.A.L. Marques
Psi-k Conference 2005, organized by R. Nieminen et al. Schwäbisch Gmünd, Germany. 17-21/09/2005 (2005)

227 - Absorption spectra of biological systems from TDDFT
M.A.L. Marques
Mini-workshop on TDDFT, organized by F. Nogueira. Departamento de Física da Universidade de Coimbra, Portugal, 6/5/2005 (2005)

228 - Estudo de nanotubos de carbono sob tensão
M.A.L. Marques
Quarto Fórum Internacional de Investigadores Portugueses, organized by Irene Fonseca et al. Coimbra, Portugal, 12/07/2004 (2004)

229 - Excited states dynamics in time-dependent density functional theory
M.A.L. Marques
EXCITING meeting, organized by Niels E. Christensen. Aarhus, Denmark, 13-15/4/2004 (2004)

230 - Describing linear and non-linear phenomena with time-dependent density functional theory
M.A.L. Marques
Meeting of the SFB 450: Analysis and control of ultra-fast photo-induced reactions. Freie-Universität Berlin, Germany, 20/04/2004 (2004)

231 - Octopus: present, past, and future
M.A.L. Marques
International Workshop on Time-Dependent Density Functional Theory, organized by M.A.L. Marques, F. Nogueira, and A. Rubio. Benasque, Spain, 09/09/2004 (2004)

232 - Absorption spectra of biological systems from TDDFT
M.A.L. Marques
International Workshop on Computational Physics and Materials Science, organized by L. Reining, N. Vast, and V. Olevano. Gif sur Yvette, 8-10/1/2004 (2004)

233 - Bonds in motion - The time-dependent electron localization function
M.A.L. Marques, T. Burnus, and E.K.U. Gross
EXC!TiNG workshop, organized by X. Gonze, G.-M. Rignanese and Y.-M. Niquet. Louvain-la-Neuve, Belgium, 14-16/4/2003 (2003)

Oral

234 - Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides
Fabio Trani, Julien Vidal, Fabien Bruneval, Miguel A. L. Marques, and Silvana Botti
TCM 2010 3nd International Symposium on Transparent Conductive Materials, 17 - 21 October, 2010 Analipsi / Hersonissos, Crete, Greece (2010)

235 - Théorie de la fonctionnelle de la densité pour les supraconducteurs
M.A.L. Marques
GDR-DFT - Fonctionnelle de la densité: de la molécule aux matériaux et systèmes complexes (2005)

236 - Absorption spectra of biological systems from TDDFT
M.A.L. Marques, X. Lopez, D. Varsano, A. Castro, and A. Rubio
NANOEXC2004, organized by M. Palummo, O. Pulci, and R. Del Sole. Acquafredda di Maratea, Italy, 22/09/2004 (2004)

237 - The time-dependent electron localization function
M.A.L. Marques, T. Burnus, and E.K.U. Gross
10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, organized by P. Geerlings, et al. Brussels, Belgium, 7-12/9/2003 (2003)

238 - A first-principles tool for excited-state dynamics
M.A.L. Marques A. Castro, and A. Rubio
CECAM workshop Open Source Software for Microscopic Calculations, organized by X. Gonze, G. Zerah, K.W. Jacobsen, and K. Hinsen. Lyon, France, 19-21/6/2002 (2002)

Poster

239 - Photoabsorption Spectra of Small Cationic Xenon Clusters from TDDFT
M.J.T. Oliveira, F. Nogueira, M.A.L. Marques, and Angel Rubio
6th NQ-ETSF Young Researchers Meeting Berlin, June 2-6 (2009)

240 - Functionals of the one-body reduced density matrix originating from the homogeneous electron gas
N.N. Lathiotakis, N. Helbig, M.A.L. Marques, A. Zacarias, S. Sharma, and E.K.U. Gross
12th International Conference on the Applications of Density Functional Theory, organized by A. Bencini, et al. Amsterdam, The Netherlands, 26-30/08/2007 (2007)

241 - Absorption spectra of fluorescent proteins using TDDFT
M.A.L. Marques, Xabier Lopez, Alberto Castro, and Angel Rubio
GDR-DFT - Fonctionnelle de la densité: de la molécule aux matériaux et systèmes complexes (2005)

242 - Absorption spectra of protein chromophores
M.A.L. Marques, A. Castro, and A. Rubio
EXC!TiNG Summer School, organized by T. Andersen. Riksgränsen, Sweden, 22-30/6/2003 (2003)

Seminars

243 - Predicting new materials from first principles (and their properties)
M.A.L. Marques
Nanobio Spectroscopy Group, San Sebastián, Spain, 03/06/2013 (2013)

244 - Exchange-correlation functionals in DFT
M.A.L. Marques
Second les Houches school in computational physics, les Houches, 20/06/2012 (2012)

245 - New and old functionals in density functional approaches
M.A.L. Marques
Theory Seminars at Fritz-Haber Institut, Berlin, 22/07/10 (2010)

246 - Theoretical spectroscopy - from basic developments to real-world applications
M.A.L. Marques
seminar at the Max-Planck-Institut für Festkörperforschung, 18/11/2010 (2010)

247 - Density Functional Theory of Superconductivity
M.A.L. Marques
Université Pierre et Marie Curie, Paris VI, France, 29/10/2004 (2004)

Thesis

248 - Response Calculations within Time-Dependent Density Functional Theory
M.A.L. Marques
Habilitation à Diriger des Recherches, Université Claude Bernard - Lyon 1 (2009)

249 - Density functional theory for superconductors: exchange and correlation potentials for inhomogeneous systems
M.A.L. Marques
Ph. D. thesis, University of Würzburg (2000)

Report

250 - Scientific report of the international workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’
C.L. Benavides-Riveros, E.K.U. Gross, M.A.L. Marques, and C. Schilling
Psi-k Network October (2017)

Other

251 - TDDFT in massively parallel computer architectures: the octopus project
Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, Micael J.T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and M.A.L. Marques
PsiK newsletter, Scientific Highlight of the Month, April (2012)

252 - Editorial: Time-dependent density-functional theory
A. Rubio, and M.A.L. Marques
Phys. Chem. Chem. Phys. 11, 4436-4436 (2009)

253 - Extensible and portable file format for electronic structure and crystallographic data
X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M.A.L. Marques, V. Olevano, Y. Pouillon, and M.J. Verstraete
PsiK newsletter, Scientific Highlight of the Month, October (2007)

254 - Density functional theory for superconductors
M. Lüders, M.A.L. Marques, A. Floris, G. Profeta, N.N. Lathiotakis, C. Franchini, A. Sanna, A. Continenza, S. Massidda, and E.K.U. Gross
PsiK newsletter, Scientific Highlight of the Month, August (2006)