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

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

Published online: 2018-04

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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 = {}, 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 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 & Reinhold Schneider. (2020). 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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