Dies ist eine Übersichtsseite mit Metadaten zu dieser wissenschaftlichen Arbeit. Der vollständige Artikel ist beim Verlag verfügbar.
Efficient pseudopotentials for plane-wave calculations
15.959
Zitationen
2
Autoren
1991
Jahr
Abstract
We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements. The wide applicability of the pseudopotentials are exemplified with plane-wave calculations for copper, zinc blende, diamond, \ensuremath{\alpha}-quartz, rutile, and cerium.
Ähnliche Arbeiten
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 · 81.191 Zit.
<i>Ab initio</i>molecular dynamics for liquid metals
1993 · 43.845 Zit.
Chemical and isotopic systematics of oceanic basalts: implications for mantle composition and processes
1989 · 24.969 Zit.
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
1990 · 22.675 Zit.
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
1994 · 22.083 Zit.