Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Szczęśniak, Małgorzata M."'
Autor:
Hapka, Michał, Rajchel, Łukasz, Modrzejewski, Marcin, Schäffer, Rainer, Chałasiński, Grzegorz, Szczęśniak, Małgorzata M.
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the wave functi
Externí odkaz:
http://arxiv.org/abs/1706.07982
Publikováno v:
J. Chem. Theory Comput. 12, 3662 (2016)
We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact second-order expansion in the interelectron distance. The short-range part
Externí odkaz:
http://arxiv.org/abs/1608.00035
Publikováno v:
J. Chem. Theory Comput. 10, 4297 (2014)
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange functiona
Externí odkaz:
http://arxiv.org/abs/1409.7431
Autor:
Modrzejewski, Marcin, Lesiuk, Michał, Rajchel, Łukasz, Szczęśniak, Małgorzata M., Chałasiński, Grzegorz
Publikováno v:
J. Chem. Phys. 137, 204121 (2012)
We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing double-counting of correlation con
Externí odkaz:
http://arxiv.org/abs/1405.1466
Publikováno v:
J. Phys. Chem. A, 2013, 117 (45), pp 11580-11586
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the ability of DFT t
Externí odkaz:
http://arxiv.org/abs/1305.6869
Autor:
Rajchel, Łukasz, Żuchowski, Piotr S., Hapka, Michał, Modrzejewski, Marcin, Szczęśniak, Małgorzata M., Chałasiński, Grzegorz
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
Externí odkaz:
http://arxiv.org/abs/1006.2878
Publikováno v:
Chem. Phys. Lett. 486, 160 (2010)
The 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
Externí odkaz:
http://arxiv.org/abs/0908.0798
Publikováno v:
Phys. Rev. Lett. 104, 163001 (2010)
We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves self-consis
Externí odkaz:
http://arxiv.org/abs/0907.5286
Akademický článek
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Autor:
Sayfutyarova, Elvira R., Buchachenko, Alexei A., Hapka, Michal, Szczęśniak, Małgorzata M., Chałasiński, Grzegorz
Publikováno v:
In Chemical Physics 3 May 2012 399:50-58
