2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1997

2020 [LaTeX]

Papers

International Journals

1 - 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)

2 - Implications of pinned occupation numbers for natural orbital expansions. I: Generalizing the concept of active spaces
C. Schilling, C.L. Benavides-Riveros, A. Lopes, T. Maciążek, and A. Sawicki
New J. Phys. 22, 023001 (2020)

3 - 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)

4 - 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)

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

6 - 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
submitted (2020)

7 - 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)

8 - 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)

9 - 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)

10 - 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)

11 - Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
L. Sun, M.A.L. Marques, and S. Botti
accepted for publication in Nat. Comm. (2020)

12 - 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)

13 - 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)

14 - Finding new crystalline compounds using chemical similarity
H.-C. Wang, S. Botti, and M.A.L. Marques
accepted for publication in NPJ Comput. Mater. (2020)

15 - 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)

Thesis

16 - Reduced Density Matrix Functional Theory for Bosons
Jakob Wolff
Master thesis, Martin-Luther University of Halle-Wittenberg (2020)

17 - Active Learning the Thermodynamic Stability of Solids
Matteo Tabusso
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2020)

18 - Calculation of the exchange and the leading order correlation energy for the homogeneous electron gas in arbitrary dimension
Robert Schlesier
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2020)

19 - The structure and dynamics of materials using machine learning
M.R.G. Marques
PhD thesis, Martin-Luther University of Halle-Wittenberg (2020)

20 - Deep Learning Approach to Material Properties
Love Pettersson
Bachelor thesis, University of Lund (2020)