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Pseudoatomic Orbital Compact Basis Sets: Applications to Metallic Systems

Published online by Cambridge University Press:  28 February 2011

Robert W. Jansen and
B. H. Klein
Robert W. Jansen
Affiliation:
Naval Research Laboratory, Complex Systems Theory Branch, Washington D.C. 20375-5000, USA
B. H. Klein
Affiliation:
Naval Research Laboratory, Complex Systems Theory Branch, Washington D.C. 20375-5000, USA
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Abstract

A self-consistent orbital-based scheme is applied to metallic systems and is found to be efficient for these materials. The technique uses the local density approximation in the pseudopotential framework, but replaces the planewave basis by a basis pseudoatomic orbitals constructed directly from the pseudoatoms. Free electron-like wavefunction components are handled by orthogonalizing the orbital basis to a few low energy planewaves as needed for good eigenvalue and total energy convergence. The method is fast and versatile enough to be used for a variety of problems. Applications to bulk bandstructures, total energies, and forces in Al and Nb are presented.

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