An approximate density-functional method using the Harris-Foulkes functional

G. D. Bellchambers*, F. R. Manby

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

8 Citations (Scopus)

Abstract

We present a method which uses the results of a molecular Kohn-Sham calculation at a reference geometry to approximate the energy at many different geometries. The Kohn-Sham electron density of the reference geometry is decomposed into atomic fragments, which move with the nuclei to approximate the density at a new geometry and the energy is evaluated with the Harris-Foulkes functional. Preliminary results for a biological quantum-mechanics/molecular-mechanics trajectory are promising: the errors of reference-geometry Harris-Foulkes (compared to full self-consistent Kohn-Sham) for the PBE exchange-correlation functional have the same magnitude as the difference between the energies of PBE and BLYP. (C) 2011 American Institute of Physics. [doi:10.1063/1.3625433]

Original languageEnglish
Article number084105
Number of pages6
JournalJournal of Chemical Physics
Volume135
Issue number8
DOIs
Publication statusPublished - 28 Aug 2011

Keywords

  • ELECTRON-DENSITY
  • KOHN-SHAM THEORY
  • CLAISEN REARRANGEMENT
  • MOLECULAR-DYNAMICS SIMULATIONS
  • GAUSSIAN-BASIS SETS
  • ORBITAL METHODS
  • ENZYME CATALYSIS
  • MASSIVELY MULTICORE PARALLELIZATION
  • CHORISMATE MUTASE
  • TRANSITION-STATE STABILIZATION

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