A Mixed Basis Approach for the Efficient Calculation of Potential Energy Surfaces

Details A Mixed Basis Approach for the Efficient Calculation of Potential Energy Surfaces A Mixed Basis Approach for the Efficient Calculation of Potential Energy Surfaces

1997-10-16

arxiv.org/abs/cond-mat/9710165v1

Physics

Condensed Matter

Materials Science

Revtex File, will appear in Surface Science

Scientific paper

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have provided considerable insight into th edynamics of dissociation processes. However, these calculations using a plane-wave basis set are very compute expensive if they are to be fully converged with respect to the plane-wave energy cutoff, k-point sampling, supercell size, slab thickness, etc. Because of this, in this study, we have implemented a mixed-basis set approach which uses pseudo-atomic orbitals and a few low-energy plane waves as the basis set within a density functional, pseudopotential calculation. We show that the method offers a computationally cheap but accurate alternative. The energy barrier for hydrogen dissociation on Cu(111) is calculated as an example.

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