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 | 1726 | 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 | 415 | 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 | 352 | 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 | 320 | 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 | 316 | 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 | 302 | 2016 |
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 | 263 | 2007 |
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 | 262 | 2004 |
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 | 217 | 2019 |
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 | 212 | 2020 |
Origin of the optical contrast in phase-change materials W Wełnic, S Botti, L Reining, M Wuttig Physical review letters 98 (23), 236403, 2007 | 199 | 2007 |
Strong Interplay between Structure and Electronic Properties in : <?format ?>A First-Principles Study J Vidal, S Botti, P Olsson, JF Guillemoles, L Reining Physical review letters 104 (5), 056401, 2010 | 178 | 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 | 168 | 2012 |
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 | 155 | 2007 |
Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods S Botti, D Kammerlander, MAL Marques Applied Physics Letters 98 (24), 2011 | 152 | 2011 |
Prediction of stable nitride perovskites R Sarmiento-Perez, TFT Cerqueira, S Körbel, S Botti, MAL Marques Chemistry of Materials 27 (17), 5957-5963, 2015 | 129 | 2015 |
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 | 121 | 2022 |
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 | 116 | 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 | 113 | 2012 |
Effects of Electronic and Lattice Polarization on the Band Structure<? format?> of Delafossite Transparent Conductive Oxides J Vidal, F Trani, F Bruneval, MAL Marques, S Botti Physical Review Letters 104 (13), 136401, 2010 | 108 | 2010 |