Temat: intermolecular interactions

Skocz do pozycji: 1.

Tytuł:: Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
Autorzy:: Hapka, Michał
Szczęśniak, Małgorzata
Chałasiński, Grzegorz
Rajchel, Łukasz
Modrzejewski, Marcin
Wydawca:: AIP Publishing
Cytata wydawnicza:: doi:10.1063/1.4896608
Opis:: The aim of this study is to present a performance test of optimally tuned long-range corrected (LRC) functionals applied to the symmetry-adapted perturbation theory (SAPT). In the present variant, the second-order energy components are evaluated at the coupled level of theory. We demonstrate that the generalized Kohn-Sham (GKS) description of monomers with optimally tuned LRC functionals may be essential for the quality of SAPT interaction energy components. This is connected to the minimization of a many-electron self-interaction error and exemplified by two model systems: polyacetylenes of increasing length and stretching of He+3 . Next we provide a comparison of SAPT approaches based on Kohn-Sham and GKS description of the monomers. We show that LRC leads to results better or comparable with the hitherto prevailing asymptotically corrected functionals. Finally, we discuss the advantages and possible limitations of SAPT based on LRC functionals.
Łukasz Rajchel
FNP MPD Programme; MNiSW N204 248440; NSF CHE-1152474; A. v. Humboldt Foundation
Dostawca treści:: Repozytorium Centrum Otwartej Nauki

Artykuł

Skocz do pozycji: 2.

Tytuł:: Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
Autorzy:: Hapka, Michał
Szczęśniak, Małgorzata M.
Chałasiński, Grzegorz
Rajchel, Łukasz
Żuchowski, Piotr S.
Modrzejewski, Marcin
Wydawca:: Royal Society of Chemistry
Opis:: Łukasz Rajchel
A recently proposed ”DFT+dispersion” treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and combines it with the dis- persion energy from separate DFT calculations. It consists in the self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli blockade technique. Within the monomers a complete exchange-correlation potential should be used, but between them only the ex- act exchange operates. The applications to wide range of molecular complexes from rare-gas dimers to H-bonds to π-electron interactions show good agreement with benchmark values.
Dostawca treści:: Repozytorium Centrum Otwartej Nauki

Artykuł

Skocz do pozycji: 3.

Tytuł:: Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities
Autorzy:: Szczęśniak, Małgorzata M.
Chałasiński, Grzegorz
Modrzejewski, Marcin
Rajchel, Łukasz
Wydawca:: American Institute of Physics
Cytata wydawnicza:: doi:10.1063/1.4705282
Opis:: Łukasz Rajchel
Comprehensive tests within a diverse set of noncovalently bonded systems are carried out to assess the performance of the recently-developed dispersion-free approach in the framework of density functional theory [Ł. Rajchel, P. Żuchowski, M. Szczęśniak, and G. Chałasiński, Phys. Rev. Lett. 104, 163001 (2010)]10.1103/PhysRevLett.104.163001. A numerical algorithm which cures the convergence problems of the previous implementation is presented.
Dostawca treści:: Repozytorium Centrum Otwartej Nauki

Artykuł

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