| 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 | 2431 | 2019 |
| Time-dependent density functional theory MAL Marques, EKU Gross Annu. Rev. Phys. Chem. 55, 427-455, 2004 | 1923 | 2004 |
| A primer in density functional theory C Fiolhais, F Nogueira, MAL Marques Springer, 2003 | 1060* | 2003 |
| octopus: a first-principles tool for excited electron–ion dynamics MAL Marques, A Castro, GF Bertsch, A Rubio Computer Physics Communications 151 (1), 60-78, 2003 | 946 | 2003 |
| octopus: a tool for the application of time‐dependent density functional theory A Castro, H Appel, M Oliveira, CA Rozzi, X Andrade, F Lorenzen, ... physica status solidi (b) 243 (11), 2465-2488, 2006 | 936* | 2006 |
| The electron gas in TDDFT and SCDFT MAL Marques, EKU Gross The Electron Liquid Paradigm in Condensed Matter Physics, 127-167, 2004 | 936 | 2004 |
| Fundamentals of time-dependent density functional theory MAL Marques, NT Maitra, FMS Nogueira, EKU Gross, A Rubio Springer, 2012 | 918 | 2012 |
| Recent developments in libxc—A comprehensive library of functionals for density functional theory S Lehtola, C Steigemann, MJT Oliveira, MAL Marques SoftwareX 7, 1-5, 2018 | 909 | 2018 |
| The ABINIT project: Impact, environment and recent developments X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ... Computer Physics Communications 248, 107042, 2020 | 828 | 2020 |
| Libxc: A library of exchange and correlation functionals for density functional theory MAL Marques, MJT Oliveira, T Burnus Computer physics communications 183 (10), 2272-2281, 2012 | 758 | 2012 |
| Propagators for the time-dependent Kohn–Sham equations A Castro, MAL Marques, A Rubio The Journal of chemical physics 121 (8), 3425-3433, 2004 | 727 | 2004 |
| Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems X Andrade, D Strubbe, U De Giovannini, AH Larsen, MJT Oliveira, ... Physical Chemistry Chemical Physics 17 (47), 31371-31396, 2015 | 644 | 2015 |
| Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems N Tancogne-Dejean, MJT Oliveira, X Andrade, H Appel, CH Borca, ... The Journal of chemical physics 152 (12), 2020 | 468 | 2020 |
| 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 | 450 | 2011 |
| Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals M Lüders, MAL Marques, NN Lathiotakis, A Floris, G Profeta, L Fast, ... Physical Review B—Condensed Matter and Materials Physics 72 (2), 024545, 2005 | 417 | 2005 |
| 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 | 404 | 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 | 385 | 2016 |
| Crystal structure of cold compressed graphite M Amsler, JA Flores-Livas, L Lehtovaara, F Balima, SA Ghasemi, ... Physical review letters 108 (6), 065501, 2012 | 368 | 2012 |
| 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), 96, 2020 | 363 | 2020 |
| TDDFT in massively parallel computer architectures: the octopus project X Andrade, J Alberdi-Rodriguez, DA Strubbe, MJT Oliveira, F Nogueira, ... Journal of Physics: Condensed Matter 24 (23), 233202, 2012 | 344 | 2012 |
Silvana BottiRC Future Energy Materials and Systems & ICAMS, Faculty of Physics, Ruhr University Bochum, GermanyVerified email at rub.de
