TY - JOUR
T1 - Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations
JO - Communications in Computational Physics
VL - 1
SP - 125
EP - 146
PY - 2018
DA - 2018/04
SN - 18
DO - http://doi.org/10.4208/cicp.170414.231214a
UR - https://global-sci.org/intro/article_detail/cicp/11021.html
KW - 
AB - <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>