An efficient density-functional-theory force evaluation for large molecular systems.
An efficient, linear-scaling implementation of Kohn-Sham density-functional theory for the calculation of molecular forces for systems containing hundreds of atoms is presented. The density-fitted Coulomb force contribution is calculated in linear time by combining atomic integral screening with the continuous fast multipole method. For higher efficiency and greater simplicity, the near-field Coulomb force contribution is calculated by expanding the solid-harmonic Gaussian basis functions in Hermite rather than Cartesian Gaussians. The efficiency and linear complexity of the molecular-force evaluation is demonstrated by sample calculations and applied to the geometry optimization of a few selected large systems.
Reine
Simen
S
Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. simen.reine@kjemi.uio.no
Krapp
Andreas
A
Iozzi
Maria Francesca
MF
Bakken
Vebjørn
V
Helgaker
Trygve
T
Pawłowski
Filip
F
Sałek
Pawel
P