Implementation of the Bethe-Salpeter equation in the TURBOMOLE program
© 2016 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 38(2017), 6 vom: 05. März, Seite 383-388 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | News Research Support, Non-U.S. Gov't Bethe−Salpeter equation electronic excitation energy exchange interaction resolution-of-the-identity approximation time-dependent density-functional theory |
| Zusammenfassung: | © 2016 Wiley Periodicals, Inc. 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 |
|---|---|
| Beschreibung: | Date Completed 26.11.2018 Date Revised 26.11.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24688 |