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Relativistic density functional theory using Gaussian basis sets
- 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