Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Guangyu Sun, Jenö Kürti, Péter Rajczy, Miklos Kertesz, Jürgen Hafner, Georg Kresse

Research output: Contribution to journalArticle

90 Citations (Scopus)

Abstract

Five different density functionals in combination with ultra-soft pseudopotentials and plane wave basis sets were used to optimize the geometries of common chemical systems using solid state program Vienna ab initio simulation package (VASP). These systems included diatomics, N2, O2, F2 and CO, and carbon based organic systems, ethane, ethylene, acetylene, 1,3-butadiene, 1,3,5-hexatriene, benzene, biphenyl, naphtalene graphene, polyethylene and all-trans-polyacetylene. The four functionals based on the generalized gradient approximation gave very good agreement on bond lengths and angles as compared with each other, with localized Gaussian basis set calculations and with experimental values. Reasonable results were also obtained for vibrational frequencies of selected normal modes of benzene and for torsional potentials of 1,3-butadiene and biphenyl. On the other hand, local density approximation tends to underestimate bond lengths. The performance of VASP for these properties is very similar to Gaussian type implementations of density functional theory explaining its successes in molecular, solid state, surface and polymer applications.

Original languageEnglish
Pages (from-to)37-45
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume624
Issue number1-3
DOIs
Publication statusPublished - Apr 25 2003

Keywords

  • Density functional theory
  • Solid state
  • Testing density functionals and basis sets
  • Torsional potential
  • Vienna ab initio simulation package

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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