Dies ist eine Übersichtsseite mit Metadaten zu dieser wissenschaftlichen Arbeit. Der vollständige Artikel ist beim Verlag verfügbar.
Influence of the exchange screening parameter on the performance of screened hybrid functionals
6.808
Zitationen
4
Autoren
2006
Jahr
Abstract
This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. We show that variation of the screening parameter influences solid band gaps the most. Other properties such as molecular thermochemistry or lattice constants of solids change little with omega. We recommend a new version of HSE with the screening parameter omega=0.11 bohr(-1) for further use. Compared to the original implementation, the new parametrization yields better thermochemical results and preserves the good accuracy for band gaps and lattice constants in solids.
Ähnliche Arbeiten
Generalized Gradient Approximation Made Simple
1996 · 209.005 Zit.
Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set
1996 · 119.110 Zit.
Density-functional thermochemistry. III. The role of exact exchange
1993 · 102.166 Zit.
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
1988 · 99.548 Zit.
Projector augmented-wave method
1994 · 89.704 Zit.