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] |
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| قاعدة البيانات: |
Complementary Index |
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