@Article{CiCP-18-1,
author = {},
title = {Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations},
journal = {Communications in Computational Physics},
year = {2015},
volume = {18},
number = {1},
pages = {125--146},
abstract = {<p style="text-align: justify;">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&nbsp;$\mathcal{O}$($N$) 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.</p>},
issn = {1991-7120},
doi = {https://doi.org/10.4208/cicp.170414.231214a},
url = {https://global-sci.com/article/80313/error-estimates-of-some-numerical-atomic-orbitals-in-molecular-simulations}
}