Optical spectra of small silver clusters with the Bethe-Salpeter formalism: a Reassessment
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866918290849267712 |
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| author | Blase, Xavier Duchemin, Ivan |
| author_facet | Blase, Xavier Duchemin, Ivan |
| contents | We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential including the 4sp shells in the valence. Non-self-consistent G0W0 calculations relying on input Kohn-Sham eigenstates generated with semilocal functionals lead to very poor BSE absorption spectra, confirming a previous observation. However, eigenvalue or quasiparticle self-consistent GW calculations dramatically improves the agreement with experiments and TD-DFT spectra obtained with range-separated hybrid functionals. The importance of the position of the 4d occupied band is emphasized. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_05008 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Optical spectra of small silver clusters with the Bethe-Salpeter formalism: a Reassessment Blase, Xavier Duchemin, Ivan Materials Science Mesoscale and Nanoscale Physics We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential including the 4sp shells in the valence. Non-self-consistent G0W0 calculations relying on input Kohn-Sham eigenstates generated with semilocal functionals lead to very poor BSE absorption spectra, confirming a previous observation. However, eigenvalue or quasiparticle self-consistent GW calculations dramatically improves the agreement with experiments and TD-DFT spectra obtained with range-separated hybrid functionals. The importance of the position of the 4d occupied band is emphasized. |
| title | Optical spectra of small silver clusters with the Bethe-Salpeter formalism: a Reassessment |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2509.05008 |