Volume 18, Issue 1
Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations

Huajie Chen and Reinhold Schneider

10.4208/cicp.170414.231214a

Commun. Comput. Phys., 18 (2015), pp. 125-146.

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  • 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 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.

  • History

Published online: 2018-04

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