Mixed Quantum-Classical Methods for Polaron Spectral Functions
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866909864385576960 |
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| author | Nguyen, Haimi Mandal, Arkajit Mahajan, Ankit Reichman, David R. |
| author_facet | Nguyen, Haimi Mandal, Arkajit Mahajan, Ankit Reichman, David R. |
| contents | In this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spectral function of a single charge interacting with phonons on a lattice. This quantity is relevant for the description of angle-resolved photoemission experiments. Focusing on the one-dimensional Holstein model, we compare the performance of these approaches across a range of coupling strengths and lattice sizes, exposing the relative strengths and weaknesses of each. We demonstrate that these approaches can be efficiently applied with reasonable accuracy to ab initio polaron models. Our work provides a route to the calculation of spectral properties in realistic electron-phonon-coupled systems in a computationally inexpensive manner with encouraging accuracy. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_13365 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Mixed Quantum-Classical Methods for Polaron Spectral Functions Nguyen, Haimi Mandal, Arkajit Mahajan, Ankit Reichman, David R. Chemical Physics Strongly Correlated Electrons In this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spectral function of a single charge interacting with phonons on a lattice. This quantity is relevant for the description of angle-resolved photoemission experiments. Focusing on the one-dimensional Holstein model, we compare the performance of these approaches across a range of coupling strengths and lattice sizes, exposing the relative strengths and weaknesses of each. We demonstrate that these approaches can be efficiently applied with reasonable accuracy to ab initio polaron models. Our work provides a route to the calculation of spectral properties in realistic electron-phonon-coupled systems in a computationally inexpensive manner with encouraging accuracy. |
| title | Mixed Quantum-Classical Methods for Polaron Spectral Functions |
| topic | Chemical Physics Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2505.13365 |