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Non-linear light–matter interactions from the Bethe–Salpeter equation.
- Source :
-
Journal of Chemical Physics . 2/14/2024, Vol. 160 Issue 6, p1-7. 7p. - Publication Year :
- 2024
-
Abstract
- A route to assess non-linear light–matter interactions from the increasingly popular GW-Bethe–Salpeter equation (GW-BSE) method is outlined. In the present work, the necessary analytic expressions within the static-screened exchange approximation of the BSE are derived. This enables a straightforward implementation of the computation of the first hyperpolarizability as well as two-photon absorption processes for molecular systems. Benchmark calculations on small molecular systems reveal that the GW-BSE method is intriguingly accurate for predicting both first hyperpolarizabilities and two-photon absorption strengths. Using state-of-the-art Kohn–Sham references as a starting point, the accuracy of the GW-BSE method rivals that of the coupled-cluster singles-and-doubles method, outperforming both second-order coupled-cluster and time-dependent density-functional theory. [ABSTRACT FROM AUTHOR]
- Subjects :
- *BETHE-Salpeter equation
*ABSORPTION
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 160
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 175450723
- Full Text :
- https://doi.org/10.1063/5.0191499