DOI: 10.1063/1.460028. A local projection method for the linear combination of atomic orbital implementation of density-functional theory

A local projection method for the linear combination of atomic orbital implementation of density-functional theory

10.1063/1.460028

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A local projection method is proposed for obtaining the solution of the Kohn–Sham equation within the density-functional theory of molecules. The method uses the conventional linear combination of atomic orbitals as the approximate orbitals. However, it does not require multicenter integration in the construction of algebraic eigenvalue equations, and thus significantly reduces the corresponding computational effort. The method is tested on the self-consistent calculations of nitrogen molecules, N2, with basis sets of various accuracies and found to give results which are as accurate as the conventional approach. It is also shown that the local projection method can be applied to the non-self-consistent calculation scheme and provides a most efficient method for carrying out this type of electronic structure calculations.

Bibliography

Yang, W. (1991). A local projection method for the linear combination of atomic orbital implementation of density-functional theory. The Journal of Chemical Physics, 94(2), 1208â1214.

Authors 1

Weitao Yang (first)

References 37 Referenced 40

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{'key': '2024021010410624100_r11'}
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{'key': '2024021010410624100_r16'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:28 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 1:02 a.m.)
Issued	34 years, 7 months ago (Jan. 15, 1991)
Published	34 years, 7 months ago (Jan. 15, 1991)
Published Print	34 years, 7 months ago (Jan. 15, 1991)

Funders 0

None

BibTeX

@article{Yang_1991, title={A local projection method for the linear combination of atomic orbital implementation of density-functional theory}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.460028}, DOI={10.1063/1.460028}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yang, Weitao}, year={1991}, month=jan, pages={1208–1214} }

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