School of Chemistry - Research Publications

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Relativistic density functional theory using Gaussian basis sets

Quiney, HM ; Belanzoni, P (AMER INST PHYSICS, 2002-09-22)

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.
Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules

Quiney, HM ; Belanzoni, P (ELSEVIER SCIENCE BV, 2002-02-19)