Year: 2015
Communications in Computational Physics, Vol. 18 (2015), Iss. 1 : pp. 125–146
Abstract
Numerical atomic orbitals have been successfully used in molecular simulations as a basis set, which provides a nature, physical description of the electronic states and is suitable for $\mathcal{O}$($N$) calculations based on the strictly localized property. This paper presents a numerical analysis for some simplified atomic orbitals, with polynomial-type and confined Hydrogen-like radial basis functions respectively. We give some a priori error estimates to understand why numerical atomic orbitals are computationally efficient in electronic structure calculations.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.170414.231214a
Communications in Computational Physics, Vol. 18 (2015), Iss. 1 : pp. 125–146
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 22
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