Transferable atomic-type orbital basis sets for solids
S. D. Kenny, A. P. Horsfield, and Hideaki Fujitani
Phys. Rev. B 62, 4899 – Published 15 August 2000
ABSTRACT
As the limitations of the plane-wave basis set are creating practical problems it is important to find alternatives without these limitations. In this paper basis sets constructed from numerical atomic-type orbitals are investigated for silicon, carbon, and aluminum. Modest basis sets are found to give accuracies comparable to those found from typical plane-wave simulations for a wide range of coordinations and mechanical properties.
DOI:https://doi.org/10.1103/PhysRevB.62.4899
©2000 American Physical Society
To dowwnload the article click on the following link:
https://sci-hub.tw/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.4899
No comments:
Post a Comment