Zobrazeno 1 - 10
of 88
pro vyhledávání: '"Angyan, Janos G."'
Publikováno v:
J. Chem. Theory Comput., 2015, 12, pp 5920-5930
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical cost. For non-
Externí odkaz:
http://arxiv.org/abs/1703.08786
We consider the zero-temperature van der Waals interaction between two molecules, each of which has a zero or near-zero electronic gap between a groundstate and the first excited state, using a toy model molecule ( equilateral H3) as an example. We s
Externí odkaz:
http://arxiv.org/abs/1608.02660
Autor:
Mussard, Bastien, Ángyán, János G.
Publikováno v:
Comp. Theor. Chem. 2015, 1053, 44-52
The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several ex
Externí odkaz:
http://arxiv.org/abs/1503.00284
Publikováno v:
Journal of Chemical Theory and Computation, 2014, 10(5), 1968-1979
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional approxima
Externí odkaz:
http://arxiv.org/abs/1503.00277
Publikováno v:
Journal of Chemical Physics 132 (2010) 244108
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting complexes of Ju
Externí odkaz:
http://arxiv.org/abs/1404.2585
Publikováno v:
Journal of Chemical Theory and Computation 7 (2011) 3116
We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these variants, n
Externí odkaz:
http://arxiv.org/abs/1404.1663
Autor:
Toulouse, Julien, Rebolini, Elisa, Gould, Tim, Dobson, John F., Seal, Prasenjit, Angyán, János G.
Publikováno v:
Journal of Chemical Physics 138 (2013) 194106
We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in the local-density approximat
Externí odkaz:
http://arxiv.org/abs/1305.0107
Publikováno v:
Journal of Chemical Physics 135, 8 (2011) 084119
We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated density-functional
Externí odkaz:
http://arxiv.org/abs/1108.0198
Publikováno v:
Physical Review A 82, 032502 (2010)
Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and Angyan, Phys
Externí odkaz:
http://arxiv.org/abs/1006.2061
Autor:
Csonka, Gabor I., Perdew, John P., Ruzsinszky, Adrienn, Philipsen, Pier H. T., Lebegue, Sebastien, Paier, Joachim, Vydrov, Oleg A., Angyan, Janos G.
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals. The functi
Externí odkaz:
http://arxiv.org/abs/0903.4037