Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets
Publication type: Journal Article
Publication date: 1997-12-01
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Abstract The most time-consuming step in molecular calculations using approximate density functional theory is the evaluation of Coulomb and exchange-correlation terms. We investigate the possibility of fast and sufficiently accurate evaluation of both terms using the expansion of molecular electronic density in atom-centered auxiliary basis sets. Such an approach is shown to be about an order of magnitude faster than usual approaches in which only Coulomb terms are treated using the approximated density. Test calculations suggest that auxiliary basis sets of moderate size are sufficient to achieve good accuracy of molecular properties such as geometries and reaction energies.
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1.3k
Total citations:
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Citations from 2024:
62
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GOST
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Laikov D. N. Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets // Chemical Physics Letters. 1997. Vol. 281. No. 1-3. pp. 151-156.
GOST all authors (up to 50)
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Laikov D. N. Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets // Chemical Physics Letters. 1997. Vol. 281. No. 1-3. pp. 151-156.
Cite this
RIS
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TY - JOUR
DO - 10.1016/S0009-2614(97)01206-2
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261497012062
TI - Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets
T2 - Chemical Physics Letters
AU - Laikov, Dmitri N
PY - 1997
DA - 1997/12/01
PB - Elsevier
SP - 151-156
IS - 1-3
VL - 281
SN - 0009-2614
SN - 1873-4448
ER -
Cite this
BibTex (up to 50 authors)
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@article{1997_Laikov,
author = {Dmitri N Laikov},
title = {Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets},
journal = {Chemical Physics Letters},
year = {1997},
volume = {281},
publisher = {Elsevier},
month = {dec},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0009261497012062},
number = {1-3},
pages = {151--156},
doi = {10.1016/S0009-2614(97)01206-2}
}
Cite this
MLA
Copy
Laikov, Dmitri N.. “Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets.” Chemical Physics Letters, vol. 281, no. 1-3, Dec. 1997, pp. 151-156. https://linkinghub.elsevier.com/retrieve/pii/S0009261497012062.
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