Showing papers by "David Vanderbilt published in 1985"
TL;DR: A simple modification of a standard pseudopotential generation scheme is developed, and the new, smoother potentials are shown to decay significantly faster in reciprocal space, with no loss of transferability.
Abstract: Modern norm-conserving pseudopotentials are constructed to satisfy a set of criteria for the matching of pseudo- and all-electron eigenvalues and wave functions. In practice, it is also desirable that they be as smooth as possible, so that their reciprocal-space representation decays as quickly as possible. To this end, a simple modification of a standard pseudopotential generation scheme is developed. The new, smoother potentials are shown to decay significantly faster in reciprocal space, with no loss of transferability.
595 citations
01 Jan 1985
TL;DR: In this paper, an ab initio LCAO approach to local density theory, which incorporates a self-consistent treatment of interatomic charge transfer, is used to calculate total energies for a variety of structural models for the reconstructed 2 × 1 diamond (111) surface.
Abstract: Total energies are calculated for a variety of structural models for the reconstructed 2 × 1 diamond (111) surface. An ab initio LCAO approach to local density theory, which incorporates a self-consistent treatment of interatomic charge transfer, is used. Among the structural models considered are the Haneman buckled, the Pandey π-bonded chain, the Chadi π-bonded molecule, and the Seiwatz single-chain models. The results strongly favor the π-bonded chain model; the others are shown to be implausible. When fully relaxed, the π-bonded chain model has an energy of ~0.3 eV/surface-atom lower than that of the relaxed 1 × 1 surface. No dimerization of the surface chain is found to occur.
2 citations