Reciprocal space temperature-dependent phonons method from ab-initio dynamics
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2023
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| _version_ | 1866916661035008000 |
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| author | Garba, Ibrahim Buba Morresi, Tommaso Bouillaguet, Charles Casula, Michele Paulatto, Lorenzo |
| author_facet | Garba, Ibrahim Buba Morresi, Tommaso Bouillaguet, Charles Casula, Michele Paulatto, Lorenzo |
| contents | We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling time. It is interoperable with standard ab-initio molecular dynamics and with Langevin dynamics. We prove that both sampling methods can be efficient and accurate if a thermostat is used to control temperature and dynamics parameters are used to optimize the sampling efficiency. By way of example, we apply it to study anharmonic phonon renormalization in weakly and strongly anharmonic materials, reproducing the temperature effect on phonon frequencies, crossing of phase transition, and stabilization of high-temperature phases. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2305_05725 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Reciprocal space temperature-dependent phonons method from ab-initio dynamics Garba, Ibrahim Buba Morresi, Tommaso Bouillaguet, Charles Casula, Michele Paulatto, Lorenzo Materials Science We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling time. It is interoperable with standard ab-initio molecular dynamics and with Langevin dynamics. We prove that both sampling methods can be efficient and accurate if a thermostat is used to control temperature and dynamics parameters are used to optimize the sampling efficiency. By way of example, we apply it to study anharmonic phonon renormalization in weakly and strongly anharmonic materials, reproducing the temperature effect on phonon frequencies, crossing of phase transition, and stabilization of high-temperature phases. |
| title | Reciprocal space temperature-dependent phonons method from ab-initio dynamics |
| topic | Materials Science |
| url | https://arxiv.org/abs/2305.05725 |