Numerical atomic orbitals for linear scaling
摘要
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. The basis sets are tested versus converged plane-wave calculations on a significant variety of systems, including covalent, ionic and metallic. Satisfactory convergence (deviations significantly smaller than the accuracy of the underlying theory) is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.
引用
@article{arxiv.cond-mat/0104170,
title = {Numerical atomic orbitals for linear scaling},
author = {Javier Junquera and Oscar Paz and Daniel Sanchez-Portal and Emilio Artacho},
journal= {arXiv preprint arXiv:cond-mat/0104170},
year = {2009}
}
备注
9 pages with 2 encapsulated postscript figures, submitted to Phys. Rev. B