تقرير
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
| العنوان: | Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations |
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| المؤلفون: | Timmerman, Lucas R., Kumar, Shashikant, Suryanarayana, Phanish, Medford, Andrew J. |
| سنة النشر: | 2024 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Physics - Computational Physics, Condensed Matter - Materials Science, Physics - Chemical Physics |
| الوصف: | We develop a framework for on-the-fly machine learned force field molecular dynamics simulations based on the multipole featurization scheme that overcomes the bottleneck with the number of chemical elements. Considering bulk systems with up to 6 elements, we demonstrate that the number of density functional theory calls remains approximately independent of the number of chemical elements, in contrast to the increase in the smooth overlap of atomic positions scheme. Comment: 15 total pages including references and SI, 4 main figures, 1 supplemental, 6 supplemental tables. Submitted to ACS Journal of Chemical Theory and Computation. Written and reviewed by all |
| نوع الوثيقة: | Working Paper |
| الوصول الحر: | http://arxiv.org/abs/2404.07961Test |
| رقم الانضمام: | edsarx.2404.07961 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |