Fully analytic G$_0$W$_0$ nuclear gradients
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arXiv
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866913622969548800 |
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| author | Tölle, Johannes |
| author_facet | Tölle, Johannes |
| contents | In this letter, we present the first fully analytic derivation and implementation of nuclear gradients for the G$_0$W$_0$ method. For this, we leverage the recently established connection between the G$_0$W$_0$ approach and equation-of-motion unitary coupled-cluster theory for charged excitations [J. Chem. Phys. 158, 124123 (2023)]. Analytic gradients are obtained through the Lagrangian technique and are implemented and validated by comparison with finite-difference calculations. For G$_0$W$_0$, we examine the effect of the Tamm--Dancoff approximation for evaluating the screened Coulomb interaction. Finally, we compare G$_0$W$_0$ adiabatic ionization potential and electron affinities to wavefunction-based electronic structure methods, and experimental values. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_17085 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Fully analytic G$_0$W$_0$ nuclear gradients Tölle, Johannes Chemical Physics Materials Science In this letter, we present the first fully analytic derivation and implementation of nuclear gradients for the G$_0$W$_0$ method. For this, we leverage the recently established connection between the G$_0$W$_0$ approach and equation-of-motion unitary coupled-cluster theory for charged excitations [J. Chem. Phys. 158, 124123 (2023)]. Analytic gradients are obtained through the Lagrangian technique and are implemented and validated by comparison with finite-difference calculations. For G$_0$W$_0$, we examine the effect of the Tamm--Dancoff approximation for evaluating the screened Coulomb interaction. Finally, we compare G$_0$W$_0$ adiabatic ionization potential and electron affinities to wavefunction-based electronic structure methods, and experimental values. |
| title | Fully analytic G$_0$W$_0$ nuclear gradients |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2412.17085 |