TY - JOUR T1 - Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations AU - Huajie Chen & Reinhold Schneider 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 -
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.