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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24688
|2 doi
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|a pubmed24n0889.xml
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|a (NLM)27925312
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Krause, Katharina
|e verfasserin
|4 aut
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|a Implementation of the Bethe-Salpeter equation in the TURBOMOLE program
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 26.11.2018
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|a Date Revised 26.11.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 Wiley Periodicals, Inc.
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|a A software update solving the Bethe-Salpeter equation (BSE) is reported for the ESCF module of the TURBOMOLE program for the theoretical description of electronically excited states of atoms and molecules. A resolution-of-the-identity (RI) approximation is used for all two-electron electron-repulsion integrals that are required for solving the equation. Symmetry is utilized for the point group D2h and its subgroups, and the BSE approach can be applied in either a spin-restricted or a spin-unrestricted Kohn-Sham formalism. Triplet as well as singlet excited states of closed-shell atoms and molecules can be treated in the spin-restricted formalism. As a side product, the present software update also allows for the application of the RI approximation to the Hartree-Fock exchange contribution that occurs when a hybrid functional is used in time-dependent density-functional theory. © 2016 Wiley Periodicals, Inc
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|a News
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|a Research Support, Non-U.S. Gov't
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|a Bethe−Salpeter equation
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| 650 |
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|a electronic excitation energy
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|a exchange interaction
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| 650 |
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|a resolution-of-the-identity approximation
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| 650 |
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|a time-dependent density-functional theory
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| 700 |
1 |
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|a Klopper, Wim
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 6 vom: 05. März, Seite 383-388
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:38
|g year:2017
|g number:6
|g day:05
|g month:03
|g pages:383-388
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|u http://dx.doi.org/10.1002/jcc.24688
|3 Volltext
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