title: An approximate density-functional method using the Harris-Foulkes functional.
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.
authors: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
authors: G D
authors: GD
authors: Bellchambers
authors: F R
authors: FR
authors: Manby
mesh_terms: D008962:Models, Theoretical; D011789:Quantum Theory