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Relativistic density functional theory using Gaussian basis sets

Authors :
Quiney, HM
Belanzoni, P
Quiney, HM
Belanzoni, P
Publication Year :
2002

Abstract

A four-component formulation of relativistic density functional theory is presented together with the details of its implemention using a G-spinor basis set. The technical features of this approach are compared to those found in the nonrelativistic density functional theory of quantum chemistry which employ scalar basis sets of Gaussian-type functions. Numerical results of the G-spinor expansion method are presented for a sequence of closed-shell atoms, and for a selection of relativistic density functionals, and are compared with finite difference benchmarks.

Details

Database :
OAIster
Publication Type :
Electronic Resource
Accession number :
edsoai.on1315688603
Document Type :
Electronic Resource