Total-energy calculations using a gradient-expanded kinetic-energy functional
- 15 October 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (15) , 11175-11178
- https://doi.org/10.1103/physrevb.50.11175
Abstract
Using an approximate kinetic-energy functional, we have performed total-energy calculations on bulk and surface Si. The scheme is based on the Thomas–Fermi–von Weizsäcker approximation of the kinetic-energy functional. The method is applied to the ground-state configuration of c-Si and H/Si(100) surfaces. The results are compared with those of experiments and detailed Kohn-Sham-Car-Parrinello type calculations. Encouraging agreement is found. We also compare our results with those obtained using the simpler Thomas-Fermi form of the kinetic-energy functional. In general, the von Weizsäcker correction improves the results.Keywords
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