Numerically stable optimized effective potential method with balanced Gaussian basis sets

Data di pubblicazione: 7 Ago 2007

RivistaFonte dati: ARCHIVIO

A solution to the long-standing problem of developing numerically stable optimized effective potential (OEP) methods based on Gaussian basis sets is presented by introducing an approach consisting of an exact exchange OEP method with an accompanying construction and balancing scheme for the involved auxiliary and orbital Gaussian basis sets that is numerically stable and that properly represents an exact exchange Kohn-Sham method. The method is a purely analytical method that does not require any numerical grid, scales like Hartree-Fock or B3LYP procedures, is straightforward to implement, and is easily generalized to take into account orbital-dependent density functionals other than the exact exchange considered in this work. Thus, the presented OEP approach opens the way to the development and application of novel orbital-dependent exchange-correlation functionals. It is shown that adequately …

Editore
American Institute of Physics
Fonte
The Journal of chemical physics
ID archivio
67612cee08ca74ade73da9140d296780
Riferimenti
Volume: 127 Issue: 5 Pages: 054102