First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors
Fuente:
arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866929496739807232 |
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| author | Ostmeyer, Johann Nematiaram, Tahereh Troisi, Alessandro Buividovich, Pavel |
| author_facet | Ostmeyer, Johann Nematiaram, Tahereh Troisi, Alessandro Buividovich, Pavel |
| contents | We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of phonons and either a single or multiple charge carriers without any tunable parameters. We introduce a number of algorithmic improvements, including efficient Metropolis updates for phonon fields based on analytic insights, which lead to negligible autocorrelation times and allow to reach sub-permille precisions at small computational cost of $O(1)$ CPU-hour. Our simulations produce charge mobility estimates that are in good agreement with experiment and that also justify the phenomenological Transient Localisation approach. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_14914 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors Ostmeyer, Johann Nematiaram, Tahereh Troisi, Alessandro Buividovich, Pavel Materials Science Strongly Correlated Electrons High Energy Physics - Lattice We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of phonons and either a single or multiple charge carriers without any tunable parameters. We introduce a number of algorithmic improvements, including efficient Metropolis updates for phonon fields based on analytic insights, which lead to negligible autocorrelation times and allow to reach sub-permille precisions at small computational cost of $O(1)$ CPU-hour. Our simulations produce charge mobility estimates that are in good agreement with experiment and that also justify the phenomenological Transient Localisation approach. |
| title | First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors |
| topic | Materials Science Strongly Correlated Electrons High Energy Physics - Lattice |
| url | https://arxiv.org/abs/2312.14914 |