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dc.contributor.authorRajchel, Łukasz
dc.contributor.authorŻuchowski, Piotr S.
dc.contributor.authorSzczęśniak, Małgorzata M.
dc.contributor.authorChałasiński, Grzegorz
dc.description.abstractThe density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the constituent monomers. The orthogonality condition is preserved in the solution of the Kohn-Sham equations through the Pauli blockade method. Numerical implementation of the method provides interaction energies which agree with those obtained from standard supermolecular calculations within less than 0.1~\% error for three example functionals: Slater-Dirac, PBE0 and B3LYP, and for two model van der Waals dimers: Ne$_2$ and (C$_2$H$_4$)$_2$, and two model H-bond complexes: (HF)$_2$ and (NH$_3$)$_2$.en
dc.rightsCreative Commons Uznanie autorstwa 3.0 Polskapl_PL
dc.subjectbifunctional approach to DFTen
dc.subjectintermolecular interactionsen
dc.titleDerivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theoryen
dc.contributor.organizationDepartment of Chemistry, Oakland University, Rochester, USAen
dc.contributor.organizationFaculty of Chemistry, University of Warsawen
dc.contributor.organizationDepartment of Chemistry, Durham University, United Kingdomen
dc.description.epersonŁukasz Rajchel

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Creative Commons Uznanie autorstwa 3.0 Polska
Except where otherwise noted, this item's license is described as Creative Commons Uznanie autorstwa 3.0 Polska