Journal of Chemical Physics, volume 153, issue 11, pages 114121

Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations

Publication typeJournal Article
Publication date2020-09-21
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor4.4
ISSN00219606, 10897690
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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GOST Copy
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.
GOST all authors (up to 50) Copy
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.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1063/5.0014639
UR - https://doi.org/10.1063%2F5.0014639
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 00:00:00
PB - American Institute of Physics (AIP)
SP - 114121
IS - 11
VL - 153
SN - 0021-9606
SN - 1089-7690
ER -
BibTex |
Cite this
BibTex Copy
@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 = {American Institute of Physics (AIP)},
month = {sep},
url = {https://doi.org/10.1063%2F5.0014639},
number = {11},
pages = {114121},
doi = {10.1063/5.0014639}
}
MLA
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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://doi.org/10.1063%2F5.0014639.
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