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2022 [LaTeX]

Papers

International Journals

1 - 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)

2 - 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)

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

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

5 - 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)

6 - 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)

7 - Impact of electron correlation on the light-induced demagnetization of elemental ferromagnetic metals
T. Barros, N. Tancogne-Dejean, J. Berakdar, and M.A.L.Eu Marques
Eur. Phys. J. B 95, 175 (2022)

8 - 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)

9 - 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)

10 - 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)

Thesis

11 - Active and Transfer Learning for the Machine Learning prediction of material properties
Noah Hoffmann
Master thesis, Martin-Luther University of Halle-Wittenberg (2022)

12 - Machine Learning the Thermodynamic Stability of Crystal structures
Jonathan Schmidt
PhD thesis, Martin-Luther University of Halle-Wittenberg (2022)