Zobrazeno 1 - 10
of 61
pro vyhledávání: '"Krishtal, Alisa"'
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the comput
Externí odkaz:
http://arxiv.org/abs/1502.07962
We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled
Externí odkaz:
http://arxiv.org/abs/1502.01324
Holas and March (Phys. Rev. A51, 2040 (1995)) wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first
Externí odkaz:
http://arxiv.org/abs/1009.5943
Autor:
Krishtal, Alisa, Vannomeslaeghe, Kenno, Olasz, András, Veszprémi, Tamás, Van Alsenoy, Christian, Geerlings, Paul
Publikováno v:
J. Chem. Phys. 130 174101 (2009)
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evalua
Externí odkaz:
http://arxiv.org/abs/1009.5631
Autor:
Krishtal, Alisa, Pavanello, Michele
Publikováno v:
Journal of Chemical Physics; 2016, Vol. 144 Issue 12, p124118-1-124118-8, 8p, 2 Diagrams, 5 Graphs
Autor:
Genova, Alessandro, Ceresoli, Davide, Krishtal, Alisa, Andreussi, Oliviero, DiStasio, Robert A., Pavanello, Michele
Publikováno v:
International journal of quantum chemistry 117 (2017). doi:10.1002/qua.25401
info:cnr-pdr/source/autori:Genova, Alessandro; Ceresoli, Davide; Ceresoli, Davide; Krishtal, Alisa; Andreussi, Oliviero; DiStasio, Robert A.; Pavanello, Michele/titolo:eQE: An open-source density functional embedding theory code for the condensed phase/doi:10.1002%2Fqua.25401/rivista:International journal of quantum chemistry/anno:2017/pagina_da:/pagina_a:/intervallo_pagine:/volume:117
info:cnr-pdr/source/autori:Genova, Alessandro; Ceresoli, Davide; Ceresoli, Davide; Krishtal, Alisa; Andreussi, Oliviero; DiStasio, Robert A.; Pavanello, Michele/titolo:eQE: An open-source density functional embedding theory code for the condensed phase/doi:10.1002%2Fqua.25401/rivista:International journal of quantum chemistry/anno:2017/pagina_da:/pagina_a:/intervallo_pagine:/volume:117
In this work, we present the main features and algorithmic details of a novel imple- mentation of the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) that is specifically designed to enable ab initio molecu- la
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cf03897441e0f268c829e76a101e098
https://doi.org/10.1002/qua.25401
https://doi.org/10.1002/qua.25401
Publikováno v:
Journal of Chemical Physics; 10/21/2010, Vol. 133 Issue 15, p154310, 11p, 4 Diagrams, 13 Charts, 5 Graphs
Publikováno v:
Journal of Chemical Physics; 7/28/2009, Vol. 131 Issue 4, p044312, 11p, 4 Charts, 6 Graphs
Autor:
Krishtal, Alisa, Vanommeslaeghe, Kenno, Olasz, András, Veszprémi, Tamás, Van Alsenoy, Christian, Geerlings, Paul
Publikováno v:
Journal of Chemical Physics; 5/7/2009, Vol. 130 Issue 17, p174101, 8p, 4 Charts, 4 Graphs
Autor:
Krishtal, Alisa1 (AUTHOR), Senet, Patrick2 (AUTHOR), Van Alsenoy, Christian1 (AUTHOR) kris.vanalsenoy@va.ac.be
Publikováno v:
Synthesis & Reactivity in Inorganic, Metal-Organic, & Nano-Metal Chemistry. 2008, Vol. 38 Issue 1, p84-90. 7p. 5 Charts, 3 Graphs.