Abstract

The first nonperturbative implementation of scalar relativity in an all-electron linear combinations of Gaussian-type-orbitals methodology for crystalline solids is reported. Test calculations on fcc gold yield bulk and one-electron properties that are indistinguishable from results obtained with other all-electron, scalar-relativistic density-functional techniques. This development paves the way for joint cluster and crystalline calculations on heavy-atom systems using a single all-electron, full-potential technique.

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