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Volume 18, Issue 1
Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations

Huajie Chen & Reinhold Schneider

Commun. Comput. Phys., 18 (2015), pp. 125-146.

Published online: 2018-04

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  • Abstract

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.

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@Article{CiCP-18-125, author = {Huajie Chen and Reinhold Schneider}, title = {Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations}, journal = {Communications in Computational Physics}, year = {2018}, volume = {18}, number = {1}, pages = {125--146}, abstract = {

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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.170414.231214a}, url = {http://global-sci.org/intro/article_detail/cicp/11021.html} }
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.

Huajie Chen and Reinhold Schneider. (2018). Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations. Communications in Computational Physics. 18 (1). 125-146. doi:10.4208/cicp.170414.231214a
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