Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
Open accessAbstract
We present a new scheme to extract numerically "optimal" interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminium obtained with this method is presented and discussed.
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The force matching method, introduced by Ercolessi and Adams, offers a simple way of parsing data from DFT calculations into an interatomic potential.
“This idea, known as the force matching method, was introduced by Ercolessi and Adams [4] and offers a simple way of parsing data from density functional theory (DFT) calculations into an interatomic potential.”
From Bayesian ensemble approach to error estimation of interatomic potentials. (2004) · cites this paper as [4]
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Research works printed but not linked: 3
- ERCOLESSI F. and ADms J. B., Mater. Res. Soc. Symp. Proc., 291 (1993) 31.
- VOTER A. F. and CHEN S. P., Mat. Res. Soc. Symp. Proc., 82 (1987) 175.
- ERCOLESSI F., TOMAGNINI O., IARLORI S. and TOSATTI E., in Nanosources and Manipulation of Atoms Under High Fields and Temperatures: Applications, NATO-ASI Ser. E, Vol. 235, edited by Vu THIEN BINH, N. GARCIA and K. DRANSFELD (Kluwer, Dordrecht, 1993), p. 185.
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“There are two methods belonging to the force-based methods: the force-matching method [168] and the multiscale”
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- Authors
- Ercolessi, F., & Adams, J. B.
- Affiliations
- Scuola Internazionale Superiore di Studi Avanzati (IT)
- University of Illinois Urbana-Champaign (US)
- Venue
- Europhysics Letters (EPL)
- Publisher
- IOP Publishing
- Published
- 1994-06-10
- Volume
- 26
- Issue
- 8
- Pages
- 583-588
- ISSN
- 0295-5075 (ISSN-L)
- 1286-4854
- OpenAlex
- W1993765343
- Cited by
- 1,455
- References
- 0
- Citations by year
- 2026: 31 · 2025: 48 · 2024: 37 · 2023: 76 · 2022: 55 · 2021: 61 · 2020: 57 · 2019: 52 · 2018: 59 · 2017: 103 · 2016: 57 · 2015: 62 · 2014: 58 · 2013: 51 · 2012: 57
- FWCI
- 7.59
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Europhysics Letters (EPL) (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- interatomic potentials, potential fitting, aluminum, liquid metals
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