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
103541 1996 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
65193 1996 Linear optical properties in the projector-augmented wave methodology M Gajdoš, K Hummer, G Kresse, J Furthmüller, F Bechstedt
Physical Review B 73 (4), 045112, 2006
2642 2006 Absorption and emission of hexagonal InN. Evidence of narrow fundamental band gap VY Davydov, AA Klochikhin, RP Seisyan, VV Emtsev, SV Ivanov, ...
physica status solidi (b) 229 (3), r1-r3, 2002
1413 2002 Ab initio force constant approach to phonon dispersion relations of diamond and graphite G Kresse, J Furthmüller, J Hafner
Europhysics Letters 32 (9), 729, 1995
883 1995 Quasiparticle band structure based on a generalized Kohn-Sham scheme F Fuchs, J Furthmüller, F Bechstedt, M Shishkin, G Kresse
Physical Review B 76 (11), 115109, 2007
619 2007 Theory of the crystal structures of selenium and tellurium: the effect of generalized-gradient corrections to the local-density approximation G Kresse, J Furthmüller, J Hafner
Physical Review B 50 (18), 13181, 1994
501 1994 First-principles study of ground- and excited-state properties of , , and polymorphs A Schleife, F Fuchs, J Furthmüller, F Bechstedt
Physical Review B 73 (24), 245212, 2006
498 2006 Band gap of hexagonal InN and InGaN alloys VY Davydov, AA Klochikhin, VV Emtsev, DA Kurdyukov, SV Ivanov, ...
physica status solidi (b) 234 (3), 787-795, 2002
446 2002 Band Gap of InN and In‐Rich Inx Ga1—x N alloys (0.36 < x < 1) VY Davydov, AA Klochikhin, VV Emtsev, SV Ivanov, VV Vekshin, ...
physica status solidi (b) 230 (2), R4-R6, 2002
434 2002 Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids EG Moroni, G Kresse, J Hafner, J Furthmüller
Physical Review B 56 (24), 15629, 1997
428 1997 Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials J Furthmüller, J Hafner, G Kresse
Physical review B 50 (21), 15606, 1994
411 1994 Absolute surface energies of group-IV semiconductors: dependence on orientation and reconstruction AA Stekolnikov, J Furthmüller, F Bechstedt
Physical Review B 65 (11), 115318, 2002
408 2002 Polytypism and properties of silicon carbide F Bechstedt, P Käckell, A Zywietz, K Karch, B Adolph, K Tenelsen, ...
physica status solidi (b) 202 (1), 35-62, 1997
363 1997 Optical properties of semiconductors using projector-augmented waves B Adolph, J Furthmüller, F Bechstedt
Physical Review B 63 (12), 125108, 2001
317 2001 Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO C Rödl, F Fuchs, J Furthmüller, F Bechstedt
Physical Review B 79 (23), 235114, 2009
316 2009 Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces J Furthmüller, J Hafner, G Kresse
Physical Review B 53 (11), 7334, 1996
307 1996 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
304 2020 Vienna ab-initio simulation package (VASP) G Kresse, J Furthmüller
Vienna: Vienna University, 2001
282 2001 Vacancies in SiC: Influence of Jahn-Teller distortions, spin effects, and crystal structure A Zywietz, J Furthmüller, F Bechstedt
Physical Review B 59 (23), 15166, 1999
278 1999