Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
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arXiv
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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866910235438874624 |
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| author | Tölle, Johannes Kitsaras, Marios-Petros Loos, Pierre-François |
| author_facet | Tölle, Johannes Kitsaras, Marios-Petros Loos, Pierre-François |
| contents | The Bethe-Salpeter equation (BSE) formalism, combined with the $GW$ approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this letter, we present the first derivation and implementation of fully analytic nuclear gradients for the BSE@$G_0W_0$ method. Building on recent developments for $G_0W_0$ nuclear gradients, we derive analytic nuclear gradients for several BSE@$G_0W_0$ variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@$G_0W_0$ variants with those from state-of-the-art wavefunction methods. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_02160 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation Tölle, Johannes Kitsaras, Marios-Petros Loos, Pierre-François Chemical Physics The Bethe-Salpeter equation (BSE) formalism, combined with the $GW$ approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this letter, we present the first derivation and implementation of fully analytic nuclear gradients for the BSE@$G_0W_0$ method. Building on recent developments for $G_0W_0$ nuclear gradients, we derive analytic nuclear gradients for several BSE@$G_0W_0$ variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@$G_0W_0$ variants with those from state-of-the-art wavefunction methods. |
| title | Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2507.02160 |