Zobrazeno 1 - 10
of 323
pro vyhledávání: '"Jansen, Georg"'
Autor:
Boese, A. Daniel, Jansen, Georg
Publikováno v:
J. Chem. Phys. 150, 154101 (2019)
Symmetry Adapted Perturbation Theory (SAPT) has become an important tool when predicting and analyzing intermolecular interactions. Unfortunately, DFT-SAPT, which uses Density Functional Theory (DFT) for the underlying monomers, has some arbitrarines
Externí odkaz:
http://arxiv.org/abs/1903.03350
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
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
Publikováno v:
J. Chem. Phys. 136, 204115 (2012)
In this paper we further explore and develop the quantum continuum mechanics (CM) of [Tao \emph{et al}, PRL{\bf 103},086401] with the aim of making it simpler to use in practice. Our simplifications relate to the non-interacting part of the CM equati
Externí odkaz:
http://arxiv.org/abs/1202.1380
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:
Phys. Rev. Lett. 102, 096404 (2009)
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density functional and long-range random phase approximation
Externí odkaz:
http://arxiv.org/abs/0812.3302
Autor:
Gottschalk, Hannes C., Poblotzki, Anja, Fatima, Mariyam, Obenchain, Daniel A., Pérez, Cristóbal, Antony, Jens, Auer, Alexander A., Baptista, Leonardo, Benoit, David M., Bistoni, Giovanni, Bohle, Fabian, Dahmani, Rahma, Firaha, Dzmitry, Grimme, Stefan, Hansen, Andreas, Harding, Michael E., Hochlaf, Majdi, Holzer, Christof, Jansen, Georg, Klopper, Wim
Publikováno v:
Journal of Chemical Physics; 4/30/2020, Vol. 152 Issue 16, p1-17, 17p, 1 Color Photograph, 1 Black and White Photograph, 3 Diagrams, 7 Charts, 6 Graphs
The reasons for the unusually small Bi−Te−Bi bond angle of 86.6° observed in the crystal strucure of (Et₂Bi)₂Te are investigated by quantum chemical calculations. With the help of coupled cluster theory at the CCSD(T) level it is demonstrate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=unidue___bib::59998aee052ae600ed330aec1ebffc53
https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&origin=inward&scp=85125090257
https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&origin=inward&scp=85125090257
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