Details
| Original language | English |
|---|---|
| Pages (from-to) | 12-22 |
| Number of pages | 11 |
| Journal | Journal of Computational Chemistry |
| Volume | 20 |
| Issue number | 1 |
| Publication status | Published - 7 Jan 1999 |
| Externally published | Yes |
Abstract
On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional.
Keywords
- Adiabatic connection, Correlation energy, Density functional theory, Dynamical response, Van der Waals interaction
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Mathematics(all)
- Computational Mathematics
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In: Journal of Computational Chemistry, Vol. 20, No. 1, 07.01.1999, p. 12-22.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Toward the description of van der Waals interactions within density functional theory
AU - Lein, Manfred
AU - Dobson, J. F.
AU - Gross, E. K. U.
N1 - Copyright: Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1999/1/7
Y1 - 1999/1/7
N2 - On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional.
AB - On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional.
KW - Adiabatic connection
KW - Correlation energy
KW - Density functional theory
KW - Dynamical response
KW - Van der Waals interaction
UR - http://www.scopus.com/inward/record.url?scp=0002548086&partnerID=8YFLogxK
U2 - 10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U
DO - 10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U
M3 - Article
AN - SCOPUS:0002548086
VL - 20
SP - 12
EP - 22
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 1
ER -