Journal of Chemical Physics, volume 153, issue 11, pages 114121
Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
Publication type: Journal Article
Publication date: 2020-09-21
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 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)].
Citations by journals
1
2
|
|
Molecules
|
Molecules
2 publications, 14.29%
|
Russian Chemical Bulletin
|
Russian Chemical Bulletin
2 publications, 14.29%
|
Physical Chemistry Chemical Physics
|
Physical Chemistry Chemical Physics
1 publication, 7.14%
|
Inorganic Chemistry Frontiers
|
Inorganic Chemistry Frontiers
1 publication, 7.14%
|
Organometallics
|
Organometallics
1 publication, 7.14%
|
ChemPhysChem
|
ChemPhysChem
1 publication, 7.14%
|
Catalysis Science and Technology
|
Catalysis Science and Technology
1 publication, 7.14%
|
Solvent Extraction and Ion Exchange
|
Solvent Extraction and Ion Exchange
1 publication, 7.14%
|
Journal of the American Society for Mass Spectrometry
|
Journal of the American Society for Mass Spectrometry
1 publication, 7.14%
|
Journal of Molecular Modeling
|
Journal of Molecular Modeling
1 publication, 7.14%
|
Wiley Interdisciplinary Reviews: Computational Molecular Science
|
Wiley Interdisciplinary Reviews: Computational Molecular Science
1 publication, 7.14%
|
Chemistry - An Asian Journal
|
Chemistry - An Asian Journal
1 publication, 7.14%
|
1
2
|
Citations by publishers
1
2
3
|
|
Royal Society of Chemistry (RSC)
|
Royal Society of Chemistry (RSC)
3 publications, 21.43%
|
Springer Nature
|
Springer Nature
3 publications, 21.43%
|
Wiley
|
Wiley
3 publications, 21.43%
|
Multidisciplinary Digital Publishing Institute (MDPI)
|
Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 14.29%
|
American Chemical Society (ACS)
|
American Chemical Society (ACS)
2 publications, 14.29%
|
Taylor & Francis
|
Taylor & Francis
1 publication, 7.14%
|
1
2
3
|
- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2021,2022,2023],"ids":[0,0,0],"codes":[0,0,0],"imageUrls":["","",""],"datasets":[{"label":"Citations number","data":[3,4,7],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6"],"percentage":["21.43","28.57","50"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Molecules","Russian Chemical Bulletin","Physical Chemistry Chemical Physics","Inorganic Chemistry Frontiers","Organometallics","ChemPhysChem","Catalysis Science and Technology","Solvent Extraction and Ion Exchange","Journal of the American Society for Mass Spectrometry","Journal of Molecular Modeling","Wiley Interdisciplinary Reviews: Computational Molecular Science","Chemistry - An Asian Journal"],"ids":[1770,10918,1773,8397,1409,16306,2605,25071,15911,6610,22866,10120],"codes":[0,0,0,0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp"],"datasets":[{"label":"","data":[2,2,1,1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[14.29,14.29,7.14,7.14,7.14,7.14,7.14,7.14,7.14,7.14,7.14,7.14],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Royal Society of Chemistry (RSC)","Springer Nature","Wiley","Multidisciplinary Digital Publishing Institute (MDPI)","American Chemical Society (ACS)","Taylor & Francis"],"ids":[123,8,11,202,40,18],"codes":[0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/voXLqlsvTwv5p3iMQ8Dhs95nqB4AXOG7Taj7G4ra_medium.webp","\/storage\/images\/resized\/bRyGpdm98BkAUYiK1YFNpl5Z7hPu6Gd87gbIeuG3_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/5YZtvLvkPZuc2JHOaZsjCvGSHFCuC3drUwN3YAc5_medium.webp"],"datasets":[{"label":"","data":[3,3,3,2,2,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[21.43,21.43,21.43,14.29,14.29,7.14],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
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.
Cite this
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 -
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}
}
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://doi.org/10.1063%2F5.0014639.
Profiles