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2020 [LaTeX]

Papers

International Journals

1 - 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)

2 - 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)

3 - 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)

4 - 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)

5 - 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)

6 - 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)

7 - 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)

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 - 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)

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

11 - 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)

12 - 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)

13 - 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)

Thesis

14 - 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)

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

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

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