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2019 [LaTeX]

Papers

International Journals

1 - 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)

2 - 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)

3 - 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)

4 - 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)

5 - 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)

6 - 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)

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

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

9 - 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)

10 - 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)

11 - 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, 1-36 (2019)

12 - 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)

13 - 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)

14 - 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)

15 - 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)

16 - 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)

Communications

Seminars

17 - Propagators for systems of ordinary differential equations
Alberto Castro
(2019)

Thesis

18 - Theoretical study of the critical temperature of magnetic semiconductors
Martin Keller
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2019)

19 - Solutions of the Schrödinger equation with fractal boundary conditions
Robert Heidrich
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2019)