التفاصيل البيبلوغرافية
العنوان: |
Non-linear light–matter interactions from the Bethe–Salpeter equation. |
المؤلفون: |
Rauwolf, Nina, Klopper, Wim, Holzer, Christof |
المصدر: |
Journal of Chemical Physics; 2/14/2024, Vol. 160 Issue 6, p1-7, 7p |
مصطلحات موضوعية: |
BETHE-Salpeter equation, ABSORPTION |
مستخلص: |
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] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
قاعدة البيانات: |
Complementary Index |