Journal article

Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory

Leonardo Belpassi, Francesco Tarantelli, Antonio Sgamellotti, Harry M Quiney

JOURNAL OF CHEMICAL PHYSICS | AMER INST PHYSICS | Published : 2008

Abstract

We present recent developments in the implementation of the density fitting approach for the Coulomb interaction within the four-component formulation of relativistic density functional theory [Belpassi et al., J. Chem. Phys. 124, 124104 (2006)]. In particular, we make use of the Poisson equation to generate suitable auxiliary basis sets and simplify the electron repulsion integrals [Manby and Knowles, Phys. Rev. Lett. 87, 163001 (2001)]. We propose a particularly simple and efficient method for the generation of accurate Poisson auxiliary basis sets, based on already available standard Coulomb fitting sets. Just as is found in the nonrelativistic case, we show that the number of standard au..

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University of Melbourne Researchers