Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State Calculations
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arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866908916718239744 |
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| author | Fan, Yichen Yang, Weitao |
| author_facet | Fan, Yichen Yang, Weitao |
| contents | The $Δ$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion of the energy with respect to occupation fluctuation from a reference state. OE retains the physics of $Δ$SCF while offering a physical interpretation of excitation energies as sums of quasiparticle energies and their generalized screened interactions. It yields accurate valence, Rydberg, and charge-transfer excitation energies at $O(N^3)$ cost, avoids separate SCF calculations for each excited state, and enables efficient large-scale excited-state simulations from ground-state calculations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_20055 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State Calculations Fan, Yichen Yang, Weitao Chemical Physics The $Δ$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion of the energy with respect to occupation fluctuation from a reference state. OE retains the physics of $Δ$SCF while offering a physical interpretation of excitation energies as sums of quasiparticle energies and their generalized screened interactions. It yields accurate valence, Rydberg, and charge-transfer excitation energies at $O(N^3)$ cost, avoids separate SCF calculations for each excited state, and enables efficient large-scale excited-state simulations from ground-state calculations. |
| title | Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State Calculations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2603.20055 |