Publications [LaTeX]

Papers

International Journals

1 - Symmetry-based computational search for novel binary and ternary 2D materials
H.-C. Wang, J. Schmidt, M.A.L. Marques, L. Wirtz, and A.H. Romero
2D Mater. 10, 035007 (2023)

2 - Machine Learning guided high-throughput search of non-oxide garnets
J. Schmidt, H.-C. Wang, G. Schmidt, and M.A.L. Marques
npj Comput. Mater. 9, 63 (2023)

3 - Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
J. Schmidt, N. Hoffmann, H.-C. Wang, P. Borlido, P.J.M.A. Carriço, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques
Adv. Mater., 2210788 (2023)

4 - 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)

5 - 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)

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

7 - 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)

8 - 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)

9 - A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites
H.-C. Wang, J. Schmidt, S. Botti, and M.A.L. Marques
J. Mater. Chem. A 9, 8501-8513 (2021)

10 - Machine learning the derivative discontinuity of density-functional theory
J. Gedeon, J. Schmidt, M.J.P. Hodgson, J. Wetherell, C.L. Benavides-Riveros, and M.A.L. Marques
Mach. Learn.: Sci. Technol. 3, 015011 (2021)

11 - Crystal-graph attention networks for the prediction of stable materials
J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, and M.A.L. Marques
Sci. Adv. 7, eabi7948 (2021)

12 - Machine learning universal bosonic functionals
J. Schmidt, M. Fadel, and C.L. Benavides-Riveros
Phys. Rev. Research 3, L032063 (2021)

13 - 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)

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

17 - 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, 83 (2019)

18 - Predicting the stability of ternary intermetallics with density functional theory and machine learning
J. Schmidt, L. Chen, S. Botti, and M.A.L. Marques
J. Chem. Phys. 148, 241728 (2018)

19 - Predicting the thermodynamic stability of solids combining density functional theory and machine learning
J. Schmidt, J. Shi, P. Borlido, L. Chen, S. Botti, and M.A.L. Marques
Chem. Mater. 29, 5090-5103 (2017)

Thesis

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

21 - Reduced Density Matrix Functional Theory for Superconductors
J. Schmidt
Master thesis, Martin-Luther University of Halle-Wittenberg (2018)

22 - Machine Learning Prediction of the Stability of Perovskites
J. Schmidt
Bachelor Thesis, Martin-Luther University of Halle-Wittenberg (2016)