A new mixing of Hartree–Fock and local density‐functional theories
Publication type: Journal Article
Publication date: 1993-01-15
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
DOI:
10.1063/1.464304
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
100
200
300
400
500
600
700
800
900
1000
|
|
|
Journal of Physical Chemistry A
976 publications, 6.6%
|
|
|
Journal of Chemical Physics
797 publications, 5.39%
|
|
|
Physical Chemistry Chemical Physics
638 publications, 4.31%
|
|
|
Journal of Chemical Theory and Computation
463 publications, 3.13%
|
|
|
Journal of the American Chemical Society
388 publications, 2.62%
|
|
|
Inorganic Chemistry
384 publications, 2.6%
|
|
|
Chemical Physics Letters
336 publications, 2.27%
|
|
|
Journal of Physical Chemistry B
335 publications, 2.26%
|
|
|
Chemistry - A European Journal
334 publications, 2.26%
|
|
|
Journal of Molecular Structure
304 publications, 2.06%
|
|
|
Journal of Organic Chemistry
296 publications, 2%
|
|
|
Journal of Physical Chemistry C
271 publications, 1.83%
|
|
|
Journal of Computational Chemistry
216 publications, 1.46%
|
|
|
Dalton Transactions
216 publications, 1.46%
|
|
|
Computational and Theoretical Chemistry
215 publications, 1.45%
|
|
|
Physical Review B
213 publications, 1.44%
|
|
|
International Journal of Quantum Chemistry
200 publications, 1.35%
|
|
|
Journal of Molecular Structure THEOCHEM
196 publications, 1.33%
|
|
|
Organometallics
195 publications, 1.32%
|
|
|
RSC Advances
166 publications, 1.12%
|
|
|
Molecular Physics
135 publications, 0.91%
|
|
|
Journal of Molecular Modeling
133 publications, 0.9%
|
|
|
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
128 publications, 0.87%
|
|
|
Theoretical Chemistry Accounts
123 publications, 0.83%
|
|
|
New Journal of Chemistry
120 publications, 0.81%
|
|
|
Molecules
116 publications, 0.78%
|
|
|
ChemPhysChem
115 publications, 0.78%
|
|
|
Journal of Physical Chemistry Letters
112 publications, 0.76%
|
|
|
Chemical Physics
106 publications, 0.72%
|
|
|
100
200
300
400
500
600
700
800
900
1000
|
Publishers
|
500
1000
1500
2000
2500
3000
3500
4000
4500
|
|
|
American Chemical Society (ACS)
4187 publications, 28.31%
|
|
|
Elsevier
3153 publications, 21.32%
|
|
|
Wiley
1945 publications, 13.15%
|
|
|
Royal Society of Chemistry (RSC)
1615 publications, 10.92%
|
|
|
Springer Nature
1024 publications, 6.92%
|
|
|
AIP Publishing
887 publications, 6%
|
|
|
Taylor & Francis
328 publications, 2.22%
|
|
|
American Physical Society (APS)
308 publications, 2.08%
|
|
|
MDPI
280 publications, 1.89%
|
|
|
IOP Publishing
142 publications, 0.96%
|
|
|
Pleiades Publishing
119 publications, 0.8%
|
|
|
Oxford University Press
62 publications, 0.42%
|
|
|
World Scientific
53 publications, 0.36%
|
|
|
Walter de Gruyter
44 publications, 0.3%
|
|
|
Canadian Science Publishing
36 publications, 0.24%
|
|
|
Frontiers Media S.A.
36 publications, 0.24%
|
|
|
American Association for the Advancement of Science (AAAS)
35 publications, 0.24%
|
|
|
SAGE
27 publications, 0.18%
|
|
|
Institute of Electrical and Electronics Engineers (IEEE)
24 publications, 0.16%
|
|
|
American Astronomical Society
21 publications, 0.14%
|
|
|
EDP Sciences
20 publications, 0.14%
|
|
|
CSIRO Publishing
18 publications, 0.12%
|
|
|
Hindawi Limited
18 publications, 0.12%
|
|
|
Cold Spring Harbor Laboratory
17 publications, 0.11%
|
|
|
Beilstein-Institut
15 publications, 0.1%
|
|
|
Proceedings of the National Academy of Sciences (PNAS)
15 publications, 0.1%
|
|
|
American Vacuum Society
12 publications, 0.08%
|
|
|
International Union of Crystallography (IUCr)
12 publications, 0.08%
|
|
|
The Royal Society
10 publications, 0.07%
|
|
|
500
1000
1500
2000
2500
3000
3500
4000
4500
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
15k
Total citations:
14806
Citations from 2025:
799
(5.4%)
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Becke A. D. A new mixing of Hartree–Fock and local density‐functional theories // Journal of Chemical Physics. 1993. Vol. 98. No. 2. pp. 1372-1377.
GOST all authors (up to 50)
Copy
Becke A. D. A new mixing of Hartree–Fock and local density‐functional theories // Journal of Chemical Physics. 1993. Vol. 98. No. 2. pp. 1372-1377.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1063/1.464304
UR - https://doi.org/10.1063/1.464304
TI - A new mixing of Hartree–Fock and local density‐functional theories
T2 - Journal of Chemical Physics
AU - Becke, Axel D.
PY - 1993
DA - 1993/01/15
PB - AIP Publishing
SP - 1372-1377
IS - 2
VL - 98
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1993_Becke,
author = {Axel D. Becke},
title = {A new mixing of Hartree–Fock and local density‐functional theories},
journal = {Journal of Chemical Physics},
year = {1993},
volume = {98},
publisher = {AIP Publishing},
month = {jan},
url = {https://doi.org/10.1063/1.464304},
number = {2},
pages = {1372--1377},
doi = {10.1063/1.464304}
}
Cite this
MLA
Copy
Becke, Axel D.. “A new mixing of Hartree–Fock and local density‐functional theories.” Journal of Chemical Physics, vol. 98, no. 2, Jan. 1993, pp. 1372-1377. https://doi.org/10.1063/1.464304.