A Mixed Basis Approach for the Efficient Calculation of Potential Energy Surfaces
| dc.creator | Gulseren, O. | |
| dc.creator | Bird, D. M. | |
| dc.creator | Humphreys, S. E. | |
| dc.date | 1997-10-16 | |
| dc.date.accessioned | 2026-07-07T03:09:16Z | |
| dc.date.available | 2026-07-07T03:09:16Z | |
| dc.description | 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. | |
| dc.description | Revtex File, will appear in Surface Science | |
| dc.identifier | https://arxiv.org/abs/cond-mat/9710165 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/9710165 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/27817 | |
| dc.subject | Materials Science | |
| dc.subject | Computational Physics | |
| dc.title | A Mixed Basis Approach for the Efficient Calculation of Potential Energy Surfaces | |
| dc.type | text |