Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
Publication type: Journal Article
Publication date: 2020-09-21
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
PubMed ID:
32962362
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the product densities, modeling their contribution to the exchange and second-order correlation energy, and a simple weighted error measure is minimized. Generally contracted Gaussian auxiliary basis sets are optimized to match the wavefunction basis sets [D. N. Laikov, Theor. Chem. Acc. 138, 40 (2019)] for all 102 elements in a scalar-relativistic approximation [D. N. Laikov, J. Chem. Phys. 150, 061103 (2019)].
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Metrics
21
Total citations:
21
Citations from 2024:
6
(30%)
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MLA
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GOST
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Laikov D. Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations // Journal of Chemical Physics. 2020. Vol. 153. No. 11. p. 114121.
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Laikov D. Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations // Journal of Chemical Physics. 2020. Vol. 153. No. 11. p. 114121.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1063/5.0014639
UR - https://pubs.aip.org/jcp/article/153/11/114121/199604/Optimization-of-atomic-density-fitting-basis
TI - Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
T2 - Journal of Chemical Physics
AU - Laikov, Dimitri
PY - 2020
DA - 2020/09/21
PB - AIP Publishing
SP - 114121
IS - 11
VL - 153
PMID - 32962362
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
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@article{2020_Laikov,
author = {Dimitri Laikov},
title = {Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations},
journal = {Journal of Chemical Physics},
year = {2020},
volume = {153},
publisher = {AIP Publishing},
month = {sep},
url = {https://pubs.aip.org/jcp/article/153/11/114121/199604/Optimization-of-atomic-density-fitting-basis},
number = {11},
pages = {114121},
doi = {10.1063/5.0014639}
}
Cite this
MLA
Copy
Laikov, Dimitri. “Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations.” Journal of Chemical Physics, vol. 153, no. 11, Sep. 2020, p. 114121. https://pubs.aip.org/jcp/article/153/11/114121/199604/Optimization-of-atomic-density-fitting-basis.
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