Article
MSC:
15A69,
30E20,
33B15,
33C45,
33C55,
33F05,
41A05,
44A10,
65Z05,
81Q05 | MR 3745746 | Zbl 06861551 | DOI: 10.21136/AM.2017.0177-17
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Keywords:
Slater-type orbital; Hydrogen-like orbital; Gaussian-type orbital; electronic structure; tensor numerical methods; sinc approximation
Slater-type orbital; Hydrogen-like orbital; Gaussian-type orbital; electronic structure; tensor numerical methods; sinc approximation
Summary:
The paper focuses on a low-rank tensor structured representation of Slater-type and Hydrogen-like orbital basis functions that can be used in electronic structure calculations. Standard packages use the Gaussian-type basis functions which allow us to analytically evaluate the necessary integrals. Slater-type and Hydrogen-like orbital functions are physically more appropriate, but they are not analytically integrable. A numerical integration is too expensive when using the standard discretization techniques due the dimensionality of the problem. However, it can be effectively performed using the tensor representation of basis functions. Furthermore, this approach can take advantage of parallel computing.
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