Zobrazeno 1 - 10
of 210
pro vyhledávání: '"Ángyán, János"'
A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this manuscript we formulate the related idea of "Casimir-Polder size consistency" that manifests in long-range dispersion energetics. We show
Externí odkaz:
http://arxiv.org/abs/1711.08727
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
Publikováno v:
Journal of Chemical Theory and Computation, American Chemical Society, 2016
Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to calculate the
Externí odkaz:
http://arxiv.org/abs/1604.06549
Autor:
Mussard, Bastien, Angyan, Janos
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals and the vi
Externí odkaz:
http://arxiv.org/abs/1511.05725
Publikováno v:
Journal of Chemical Physics, American Institute of Physics, 2015, pp.00
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that rang
Externí odkaz:
http://arxiv.org/abs/1506.05907
Publikováno v:
Chemical Physics Letters, Elsevier, 2012, 10.1016/j.cplett.2012.08.073
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited determina
Externí odkaz:
http://arxiv.org/abs/1504.06139
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