Anharmonic phonons with Gaussian processes
Fuente:
arXiv
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866914826699145216 |
|---|---|
| author | Keeratikarn, Keerati Frost, Jarvist Moore |
| author_facet | Keeratikarn, Keerati Frost, Jarvist Moore |
| contents | We provide a method for calculating anharmonic lattice dynamics, by building a surrogate model based on Gaussian Processes (GPs). Due to the underlying Gaussian form of a GP, the model is infinitely differentiable. This allows us to train the model trained directly on forces (the derivative of PESs) reducing the evaluations required for a given accuracy. We can extend this differentiation to directly calculate second and third order force-constants using automatic differentiation (AD). For the five model materials we study, we find that the force-constants are in close agreement with a standard finite-displacement approach. Our method appears to be linear scaling in the number of atoms at predicting both second and third-order (anharmonic) force-constants. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_05113 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Anharmonic phonons with Gaussian processes Keeratikarn, Keerati Frost, Jarvist Moore Materials Science We provide a method for calculating anharmonic lattice dynamics, by building a surrogate model based on Gaussian Processes (GPs). Due to the underlying Gaussian form of a GP, the model is infinitely differentiable. This allows us to train the model trained directly on forces (the derivative of PESs) reducing the evaluations required for a given accuracy. We can extend this differentiation to directly calculate second and third order force-constants using automatic differentiation (AD). For the five model materials we study, we find that the force-constants are in close agreement with a standard finite-displacement approach. Our method appears to be linear scaling in the number of atoms at predicting both second and third-order (anharmonic) force-constants. |
| title | Anharmonic phonons with Gaussian processes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2405.05113 |