Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866913088151748608 |
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| author | Shen, Yang Fan, Yichen Yang, Weitao |
| author_facet | Shen, Yang Fan, Yichen Yang, Weitao |
| contents | Recent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the particle-hole channel is extended to an effective quasiparticle Hamiltonian, enabling a multi-configurational description beyond single-determinant OE and $Δ$SCF. The method performs comparably to the Bethe-Salpeter equation for valence singlet and charge-transfer excitations, and better for valence triplet and Rydberg states, supporting its accuracy and broad applicability. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_27190 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory Shen, Yang Fan, Yichen Yang, Weitao Chemical Physics Recent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the particle-hole channel is extended to an effective quasiparticle Hamiltonian, enabling a multi-configurational description beyond single-determinant OE and $Δ$SCF. The method performs comparably to the Bethe-Salpeter equation for valence singlet and charge-transfer excitations, and better for valence triplet and Rydberg states, supporting its accuracy and broad applicability. |
| title | Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2604.27190 |