摘要
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 ■(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.
基金
The research for this paper has been enabled by the Alexander von Humboldt Foundation,whose support for the long term visit of Huajie Chen at Technische Universit¨at Berlin is gratefully acknowledged.
