Recent advances and applications of machine learning in solid-state materials science J Schmidt, MRG Marques, S Botti, MAL Marques
npj computational materials 5 (1), 83, 2019
1851 2019 Density-based mixing parameter for hybrid functionals MAL Marques, J Vidal, MJT Oliveira, L Reining, S Botti
Physical Review B—Condensed Matter and Materials Physics 83 (3), 035119, 2011
421 2011 Crystal structure of cold compressed graphite M Amsler, JA Flores-Livas, L Lehtovaara, F Balima, SA Ghasemi, ...
Physical review letters 108 (6), 065501, 2012
357 2012 Direct-bandgap emission from hexagonal Ge and SiGe alloys EMT Fadaly, A Dijkstra, JR Suckert, D Ziss, MAJ Van Tilburg, C Mao, ...
Nature 580 (7802), 205-209, 2020
348 2020 Predicting the thermodynamic stability of solids combining density functional theory and machine learning J Schmidt, J Shi, P Borlido, L Chen, S Botti, MAL Marques
Chemistry of Materials 29 (12), 5090-5103, 2017
336 2017 Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations S Körbel, MAL Marques, S Botti
Journal of Materials Chemistry C 4 (15), 3157-3167, 2016
330 2016 Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory S Botti, F Sottile, N Vast, V Olevano, L Reining, HC Weissker, A Rubio, ...
Physical Review B 69 (15), 155112, 2004
271 2004 Time-dependent density-functional theory for extended systems S Botti, A Schindlmayr, R Del Sole, L Reining
Reports on Progress in Physics 70 (3), 357, 2007
269 2007 Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning P Borlido, J Schmidt, AW Huran, F Tran, MAL Marques, S Botti
npj Computational Materials 6 (1), 1-17, 2020
245 2020 Large-scale benchmark of exchange–correlation functionals for the determination of electronic band gaps of solids P Borlido, T Aull, AW Huran, F Tran, MAL Marques, S Botti
Journal of chemical theory and computation 15 (9), 5069-5079, 2019
241 2019 Origin of the optical contrast in phase-change materials W Wełnic, S Botti, L Reining, M Wuttig
Physical review letters 98 (23), 236403, 2007
204 2007 Strong Interplay between Structure and Electronic Properties in J Vidal, S Botti, P Olsson, JF Guillemoles, L Reining
Physical review letters 104 (5), 056401, 2010
179 2010 Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications S Botti, JA Flores-Livas, M Amsler, S Goedecker, MAL Marques
Physical Review B—Condensed Matter and Materials Physics 86 (12), 121204, 2012
171 2012 Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods S Botti, D Kammerlander, MAL Marques
Applied Physics Letters 98 (24), 2011
158 2011 Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper) polarizabilities X Andrade, S Botti, MAL Marques, A Rubio
The Journal of chemical physics 126 (18), 2007
157 2007 Roadmap on machine learning in electronic structure HJ Kulik, T Hammerschmidt, J Schmidt, S Botti, MAL Marques, M Boley, ...
Electronic Structure 4 (2), 023004, 2022
135 2022 Prediction of stable nitride perovskites R Sarmiento-Perez, TFT Cerqueira, S Körbel, S Botti, MAL Marques
Chemistry of Materials 27 (17), 5957-5963, 2015
135 2015 Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules S Körbel, P Boulanger, I Duchemin, X Blase, MAL Marques, S Botti
Journal of chemical theory and computation 10 (9), 3934-3943, 2014
117 2014 High-pressure structures of disilane and their superconducting properties JA Flores-Livas, M Amsler, TJ Lenosky, L Lehtovaara, S Botti, ...
Physical review letters 108 (11), 117004, 2012
115 2012 First Principles Approaches to Spectroscopic Properties of Complex Materials C Di Valentin, S Botti, M Cococcioni
Springer, 2014
110 2014 
Miguel Alexandre Lopes MarquesRC-FEMS, ICAMS, and Faculty of Mechanical Engineering, Ruhr University BochumEmail verificata su rub.de
