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Toward the description of van der Waals interactions within density functional theory
Author(s) -
Lein M.,
Dobson J. F.,
Gross E. K. U.
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19990115)20:1<12::aid-jcc4>3.0.co;2-u
Subject(s) - van der waals force , van der waals surface , density functional theory , adiabatic process , connection (principal bundle) , theorem of corresponding states , limit (mathematics) , van der waals radius , van der waals strain , hamaker constant , statistical physics , van der waals equation , basis (linear algebra) , physics , chemistry , quantum mechanics , thermodynamics , mathematics , molecule , mathematical analysis , geometry
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. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 12–22, 1999