Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations. (3rd July 2015)

• Record Type: Journal Article
• Authors: Chen, Huajie; Schneider, Reinhold
• Is Part Of: Communications in computational physics. Volume 18:Number 1(2015:Jul.)
• Page Start: 125
• Page End: 146
• Publication Date: 2015-07-03
• Subjects: Mathematical physics -- Data processing -- Periodicals; Physics -- Data processing -- Periodicals; 530.150285
• DOI: 10.4208/cicp.170414.231214a
• Languages: English
• ISSNs: 1815-2406

Abstract

<abstract abstract-type="normal"> <title>Abstract</title> <p>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(<italic>N</italic>) 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> </abstract>