AN IMPLEMENTATION OF THE COUPLED PERTURBED KOHN-SHAM EQUATIONS - PERTURBATION DUE TO NUCLEAR DISPLACEMENTS

Authors
BERCES A DICKSON RM FAN LY JACOBSEN H SWERHONE D ZIEGLER T
Citation
A. Berces et al., AN IMPLEMENTATION OF THE COUPLED PERTURBED KOHN-SHAM EQUATIONS - PERTURBATION DUE TO NUCLEAR DISPLACEMENTS, Computer physics communications, 100(3), 1997, pp. 247-262
Citations number
22
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
100
Issue
3
Year of publication
1997
Pages
247 - 262
Database
ISI
SICI code
0010-4655(1997)100:3<247:AIOTCP>2.0.ZU;2-M
Abstract
The Coupled Perturbed Kohn-Sham equations have been implemented in the Amsterdam Density Functional program package, Our implementation diff ers from previous ones in many ways. This program uses density fitting to calculate the Coulomb and exchange integrals. Further, all matrix elements of the Fock type matrix and its derivatives are calculated by numerical integration. The frozen core approximation is also implemen ted. Our implementation is approximately 10 times faster than a finite difference algorithm, and the absolute CPU times also compare favorab ly with other reported implementations.