News

ACFDT total energies in the RPA

Accurate Bulk Properties from Approximate Many-Body Techniques Judith Harl and Georg Kresse

Phys. Rev. Lett. 103, 056401 (2009)

GW quasiparticle energies

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections

M. Shishkin, M. Marsman, and G. Kresse

Phys. Rev. Lett. 99, 246403 (2007)

HSE hybrid functional

Screened hybrid density functionals applied to solids J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, J. G. Ángyán

J. Chem. Phys. 124, 154709 (2006), and erratum: J. Chem. Phys. 125, 249901 (2006)

Linear response in the PAW

Linear optical properties in the projector-augmented wave methodology M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt

Phys. Rev. B 73, 045112 (2006)

PBE0 hybrid functional

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

J. Chem. Phys. 122, 234102 (2005)

PAW paper II

From ultrasoft pseudopotentials to the projector augmented-wave method G. Kresse, D. Joubert

Phys. Rev. B 59, 1758–1775 (1999)

VASP methodology paper II

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. G. Kresse, J. Furthmüller

Phys. Rev. B 54, 11169–11186 (1996)

VASP methodology paper I

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. G. Kresse, J. Furthmüller

Computational Materials Science, Volume 6, Issue 1, July 1996, Pages 15-50

PAW paper I

Projector augmented-wave method P. E. Blöchl

Phys. Rev. B 50, 17953–17979 (1994)