Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set G Kresse, J Furthmüller Physical review B 54 (16), 11169, 1996 | 106836 | 1996 |
From ultrasoft pseudopotentials to the projector augmented-wave method G Kresse, D Joubert Physical review b 59 (3), 1758, 1999 | 75069 | 1999 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set G Kresse, J Furthmüller Computational materials science 6 (1), 15-50, 1996 | 65769 | 1996 |
Ab initio molecular dynamics for liquid metals G Kresse, J Hafner Physical review B 47 (1), 558, 1993 | 43569 | 1993 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium G Kresse, J Hafner Physical Review B 49 (20), 14251, 1994 | 21300 | 1994 |
Ab initio molecular dynamics for open-shell transition metals G Kresse, J Hafner Physical Review B 48 (17), 13115, 1993 | 7582 | 1993 |
Computational Mater G Kresse, J Furthmüller Sci 6 (1), 15, 1996 | 6171 | 1996 |
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements G Kresse, J Hafner Journal of Physics: Condensed Matter 6 (40), 8245, 1994 | 5332 | 1994 |
Linear optical properties in the projector-augmented wave methodology M Gajdoš, K Hummer, G Kresse, J Furthmüller, F Bechstedt Physical Review B—Condensed Matter and Materials Physics 73 (4), 045112, 2006 | 2728 | 2006 |
Screened hybrid density functionals applied to solids J Paier, M Marsman, K Hummer, G Kresse, IC Gerber, JG Ángyán The Journal of chemical physics 124 (15), 2006 | 2612 | 2006 |
First-principles calculations for point defects in solids C Freysoldt, B Grabowski, T Hickel, J Neugebauer, G Kresse, A Janotti, ... Reviews of modern physics 86 (1), 253-305, 2014 | 2487 | 2014 |
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study F Oba, A Togo, I Tanaka, J Paier, G Kresse Physical Review B—Condensed Matter and Materials Physics 77 (24), 245202, 2008 | 1450 | 2008 |
Software VASP, vienna (1999) G Kresse, J Furthmüller Phys. Rev. B 54 (11), 169, 1996 | 1431 | 1996 |
Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1285 | 2016 |
Self-consistent calculations for semiconductors and insulators M Shishkin, G Kresse Physical Review B—Condensed Matter and Materials Physics 75 (23), 235102, 2007 | 1079 | 2007 |
Implementation and performance of the frequency-dependent method within the PAW framework M Shishkin, G Kresse Physical Review B—Condensed Matter and Materials Physics 74 (3), 035101, 2006 | 1014 | 2006 |
D. Joubert Phys. Rev. B G Kresse Condens. Matter Mater. Phys 59, 1758, 1999 | 1004 | 1999 |
The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set J Paier, R Hirschl, M Marsman, G Kresse The Journal of chemical physics 122 (23), 2005 | 985 | 2005 |
Ab initio molecular dynamics for liquid metals G Kresse Journal of Non-Crystalline Solids 192, 222-229, 1995 | 960 | 1995 |
Fully unconstrained noncollinear magnetism within the projector augmented-wave method D Hobbs, G Kresse, J Hafner Physical Review B 62 (17), 11556, 2000 | 908 | 2000 |