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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 - Machine Learning guided high-throughput search of non-oxide garnets
J. Schmidt, H.-C. Wang, G. Schmidt, and M.A.L. Marques
submitted (2022)
3 - 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)
4 - 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. (2022)
5 - Superconductivity in antiperovskites
N. Hoffmann, T.F.T. Cerqueira, J. Schmidt, and M.A.L. Marques
npj Comput. Mater. 8, 150 (2022)
6 - Many recent density functionals are numerically unstable
S. Lehtola, and M.A.L. Marques
J. Phys. Chem. (2022)
7 - 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)
8 - 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)
9 - Machine-learning correction to density-functional crystal structure optimization
R. Hussein, J. Schmidt, T. Barros, M.A.L. Marques, and Silvana Botti
MRS Bull. (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)