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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2512.07693 |
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| _version_ | 1866909949663117312 |
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| author | Immel, David Drautz, Ralf Sutmann, Godehard |
| author_facet | Immel, David Drautz, Ralf Sutmann, Godehard |
| contents | Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches consider different (fixed) spatial regions, which control the transition between the descriptions and consequently avoid a consistent momentum-conserving Hamiltonian description. We present here a new approach to fully integrate the coupling into a Hamiltonian, therefore allowing for a conservative description, which, by design, guarantees both energy and momentum conservation. By coupling a fast EAM potential to a highly accurate ACE potential, we verify numerically the conservation properties and show that one can achieve - dependent on both the potential and the atomistic system - a speedup of one or two orders of magnitude compared to a pure ACE simulation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_07693 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Conservative adaptive-precision interatomic potentials Immel, David Drautz, Ralf Sutmann, Godehard Computational Physics Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches consider different (fixed) spatial regions, which control the transition between the descriptions and consequently avoid a consistent momentum-conserving Hamiltonian description. We present here a new approach to fully integrate the coupling into a Hamiltonian, therefore allowing for a conservative description, which, by design, guarantees both energy and momentum conservation. By coupling a fast EAM potential to a highly accurate ACE potential, we verify numerically the conservation properties and show that one can achieve - dependent on both the potential and the atomistic system - a speedup of one or two orders of magnitude compared to a pure ACE simulation. |
| title | Conservative adaptive-precision interatomic potentials |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2512.07693 |