TY - JOUR
T1 - Toward the description of van der Waals interactions within density functional theory
AU - Lein, M.
AU - Dobson, J. F.
AU - Gross, E. K.U.
PY - 1999/1/15
Y1 - 1999/1/15
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
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AN - SCOPUS:0002548086
SN - 0192-8651
VL - 20
SP - 12
EP - 22
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 1
ER -