arXiv Open Access 2024

Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations

Lucas R. Timmerman Shashikant Kumar Phanish Suryanarayana Andrew J. Medford

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Abstrak

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.

Topik & Kata Kunci

physics.comp-ph cond-mat.mtrl-sci physics.chem-ph

Penulis (4)

Lucas R. Timmerman

Shashikant Kumar

Phanish Suryanarayana

Andrew J. Medford

Format Sitasi

APA MLA BibTeX

Timmerman, L.R., Kumar, S., Suryanarayana, P., Medford, A.J. (2024). Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations. https://arxiv.org/abs/2404.07961

Akses Cepat

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Informasi Jurnal

Tahun Terbit: 2024
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓