Journal of Chemical Physics, volume 151, issue 9, pages 94106
Simple exchange hole models for long-range-corrected density functionals
Publication type: Journal Article
Publication date: 2019-09-06
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
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not straightforward, however, and not even unique, because the latter has a higher information content that has to be recovered in some way. Simple models of the spherically averaged exchange hole as an interpolation between the uniform electron gas limit and a few-term Hermite function are developed here for use with generalized-gradient approximations, so that the energy density of the error-function-weighted Coulomb interaction is given by explicit closed-form expressions in terms of elementary and error functions. For comparison, some new nonoscillatory models in the spirit of earlier works are also built and studied; the energy densities from both kinds of models match rather closely (within less than 5%), but the latter slightly mismatches (by about 1%) the exact uniform electron gas limit.
Citations by journals
|
1
|
|
|
Physical Chemistry Chemical Physics
|
Physical Chemistry Chemical Physics
1 publication, 20%
|
|
Organometallics
|
Organometallics
1 publication, 20%
|
|
Journal of Chemical Theory and Computation
|
Journal of Chemical Theory and Computation
1 publication, 20%
|
|
Journal of Physical Chemistry Letters
|
Journal of Physical Chemistry Letters
1 publication, 20%
|
|
Journal of the American Society for Mass Spectrometry
|
Journal of the American Society for Mass Spectrometry
1 publication, 20%
|
|
1
|
Citations by publishers
|
1
2
3
4
|
|
|
American Chemical Society (ACS)
|
American Chemical Society (ACS)
4 publications, 80%
|
|
Royal Society of Chemistry (RSC)
|
Royal Society of Chemistry (RSC)
1 publication, 20%
|
|
1
2
3
4
|
- 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":[2020,2021,2022,2023],"ids":[0,0,0,0],"codes":[0,0,0,0],"imageUrls":["","","",""],"datasets":[{"label":"Citations number","data":[2,1,0,2],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["40","20",0,"40"],"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":["Physical Chemistry Chemical Physics","Organometallics","Journal of Chemical Theory and Computation","Journal of Physical Chemistry Letters","Journal of the American Society for Mass Spectrometry"],"ids":[1773,1409,58,21963,15911],"codes":[0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp"],"datasets":[{"label":"","data":[1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[20,20,20,20,20],"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":["American Chemical Society (ACS)","Royal Society of Chemistry (RSC)"],"ids":[40,123],"codes":[0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp"],"datasets":[{"label":"","data":[4,1],"backgroundColor":["#3B82F6","#3B82F6"],"percentage":[80,20],"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. Simple exchange hole models for long-range-corrected density functionals // Journal of Chemical Physics. 2019. Vol. 151. No. 9. p. 94106.
GOST all authors (up to 50)
Copy
Laikov D. Simple exchange hole models for long-range-corrected density functionals // Journal of Chemical Physics. 2019. Vol. 151. No. 9. p. 94106.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1063/1.5110633
UR - https://doi.org/10.1063%2F1.5110633
TI - Simple exchange hole models for long-range-corrected density functionals
T2 - Journal of Chemical Physics
AU - Laikov, Dimitri
PY - 2019
DA - 2019/09/06 00:00:00
PB - American Institute of Physics (AIP)
SP - 94106
IS - 9
VL - 151
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex
Copy
@article{2019_Laikov,
author = {Dimitri Laikov},
title = {Simple exchange hole models for long-range-corrected density functionals},
journal = {Journal of Chemical Physics},
year = {2019},
volume = {151},
publisher = {American Institute of Physics (AIP)},
month = {sep},
url = {https://doi.org/10.1063%2F1.5110633},
number = {9},
pages = {94106},
doi = {10.1063/1.5110633}
}
Cite this
MLA
Copy
Laikov, Dimitri. “Simple exchange hole models for long-range-corrected density functionals.” Journal of Chemical Physics, vol. 151, no. 9, Sep. 2019, p. 94106. https://doi.org/10.1063%2F1.5110633.
Profiles