Ab-initio simulations of materials using VASP: Density-functional theory and beyond

During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science--promoting not only a dee...

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Veröffentlicht in:	Journal of computational chemistry 2008-10, Vol.29 (13), p.2044-2078
1. Verfasser:	Hafner, Jürgen
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Computer simulation Density density-functional theory Electrons hybrid functionals many-body perturbation theory Materials science plane-wave basis projector-augmented-waves pseudopotentials solid state chemistry solid state physics surface science Theory
Online-Zugang:	Volltext
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