Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets
Тип публикации: Journal Article
Дата публикации: 1997-12-01
scimago Q2
wos Q2
БС2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
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.
Найдено
Ничего не найдено, попробуйте изменить настройки фильтра.
Найдено
Ничего не найдено, попробуйте изменить настройки фильтра.
Топ-30
Журналы
|
20
40
60
80
100
120
140
160
|
|
|
Russian Chemical Bulletin
155 публикаций, 11.72%
|
|
|
Mendeleev Communications
68 публикаций, 5.14%
|
|
|
Russian Journal of Organic Chemistry
66 публикаций, 4.99%
|
|
|
Inorganic Chemistry
55 публикаций, 4.16%
|
|
|
Journal of Organometallic Chemistry
39 публикаций, 2.95%
|
|
|
Chemistry - A European Journal
38 публикаций, 2.87%
|
|
|
Dalton Transactions
30 публикаций, 2.27%
|
|
|
Journal of Molecular Structure
30 публикаций, 2.27%
|
|
|
Organometallics
29 публикаций, 2.19%
|
|
|
Journal of Physical Chemistry A
27 публикаций, 2.04%
|
|
|
Russian Journal of Physical Chemistry A
26 публикаций, 1.97%
|
|
|
Russian Journal of General Chemistry
26 публикаций, 1.97%
|
|
|
Journal of Structural Chemistry
24 публикации, 1.81%
|
|
|
Journal of Applied Spectroscopy
23 публикации, 1.74%
|
|
|
Journal of Fluorine Chemistry
22 публикации, 1.66%
|
|
|
Journal of the American Chemical Society
21 публикация, 1.59%
|
|
|
Journal of Chemical Physics
20 публикаций, 1.51%
|
|
|
European Journal of Inorganic Chemistry
17 публикаций, 1.28%
|
|
|
High Energy Chemistry
16 публикаций, 1.21%
|
|
|
Russian Journal of Inorganic Chemistry
16 публикаций, 1.21%
|
|
|
Fullerenes Nanotubes and Carbon Nanostructures
16 публикаций, 1.21%
|
|
|
Chemistry - An Asian Journal
16 публикаций, 1.21%
|
|
|
Kinetics and Catalysis
15 публикаций, 1.13%
|
|
|
Physical Chemistry Chemical Physics
15 публикаций, 1.13%
|
|
|
Inorganica Chimica Acta
14 публикаций, 1.06%
|
|
|
Russian Journal of Electrochemistry
13 публикаций, 0.98%
|
|
|
Angewandte Chemie - International Edition
13 публикаций, 0.98%
|
|
|
New Journal of Chemistry
13 публикаций, 0.98%
|
|
|
Angewandte Chemie
13 публикаций, 0.98%
|
|
|
Chemical Communications
13 публикаций, 0.98%
|
|
|
20
40
60
80
100
120
140
160
|
Издатели
|
50
100
150
200
250
300
|
|
|
Pleiades Publishing
256 публикаций, 19.35%
|
|
|
Springer Nature
234 публикации, 17.69%
|
|
|
Elsevier
218 публикаций, 16.48%
|
|
|
American Chemical Society (ACS)
183 публикации, 13.83%
|
|
|
Wiley
161 публикация, 12.17%
|
|
|
Royal Society of Chemistry (RSC)
97 публикаций, 7.33%
|
|
|
OOO Zhurnal "Mendeleevskie Soobshcheniya"
68 публикаций, 5.14%
|
|
|
Taylor & Francis
25 публикаций, 1.89%
|
|
|
MDPI
22 публикации, 1.66%
|
|
|
AIP Publishing
20 публикаций, 1.51%
|
|
|
IOP Publishing
4 публикации, 0.3%
|
|
|
Allerton Press
3 публикации, 0.23%
|
|
|
International Union of Crystallography (IUCr)
3 публикации, 0.23%
|
|
|
RTU MIREA
3 публикации, 0.23%
|
|
|
American Physical Society (APS)
2 публикации, 0.15%
|
|
|
Canadian Science Publishing
2 публикации, 0.15%
|
|
|
World Scientific
2 публикации, 0.15%
|
|
|
Walter de Gruyter
2 публикации, 0.15%
|
|
|
The Russian Academy of Sciences
2 публикации, 0.15%
|
|
|
CSIRO Publishing
1 публикация, 0.08%
|
|
|
Institute of Organic Chemistry & Biochemistry
1 публикация, 0.08%
|
|
|
SAGE
1 публикация, 0.08%
|
|
|
Chinese Society of Rare Earths
1 публикация, 0.08%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 публикация, 0.08%
|
|
|
The Japan Institute of Heterocyclic Chemistry
1 публикация, 0.08%
|
|
|
Institute of Chemistry, Academy of Sciences of Moldova
1 публикация, 0.08%
|
|
|
Georg Thieme Verlag KG
1 публикация, 0.08%
|
|
|
Ivanovo State University of Chemistry and Technology
1 публикация, 0.08%
|
|
|
Akademizdatcenter Nauka
1 публикация, 0.08%
|
|
|
50
100
150
200
250
300
|
- Мы не учитываем публикации, у которых нет DOI.
- Статистика публикаций обновляется еженедельно.
Вы ученый?
Создайте профиль, чтобы получать персональные рекомендации коллег, конференций и новых статей.
Метрики
1.3k
Всего цитирований:
1324
Цитирований c 2025:
30
(2.27%)
Цитировать
ГОСТ |
RIS |
BibTex |
MLA
Цитировать
ГОСТ
Скопировать
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.
ГОСТ со всеми авторами (до 50)
Скопировать
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.
Цитировать
RIS
Скопировать
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 -
Цитировать
BibTex (до 50 авторов)
Скопировать
@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}
}
Цитировать
MLA
Скопировать
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.
Профили