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2020 [LaTeX]

Papers

International Journals

1 - 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)

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

3 - 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)

4 - 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)

5 - 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)

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 - 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)

8 - 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)

9 - 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)

10 - 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)

11 - 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)

12 - 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

13 - Machine Learning Quantum Optimal Control
Noah Hoffmann
Master thesis, Martin-Luther University of Halle-Wittenberg (2020)

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

15 - 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)

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)

18 - Global structure prediction of phase diagrams
Conrad Steigemann
PhD thesis, Martin-Luther University of Halle-Wittenberg (2020)

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