| Download | - View final version: Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas (PDF, 3.7 MiB)
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| DOI | Resolve DOI: https://doi.org/10.1063/5.0040062 |
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| Author | Search for: Stanek, Lucas J.ORCID identifier: https://orcid.org/0000-0001-9471-3324; Search for: Clay, Raymond C.ORCID identifier: https://orcid.org/0000-0003-4016-5363; Search for: Dharma-wardana, M. W. C.1ORCID identifier: https://orcid.org/0000-0001-8987-9071; Search for: Wood, Mitchell A.; Search for: Beckwith, Kristian R. C.ORCID identifier: https://orcid.org/0000-0002-5610-8331; Search for: Murillo, Michael S.ORCID identifier: https://orcid.org/0000-0002-4365-929X |
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| Affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Subject | thermodynamic limit; interatomic potentials; molecular dynamics; Kohn-Sham density functional theory; transport properties; diffusion; potential energy surfaces |
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| Abstract | Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods by comparing Kohn–Sham density functional theory molecular dynamics (KS-MD) and radial pair potential molecular dynamics (RPP-MD) for a range of elements, temperature, and density. By extracting the optimal RPP from KS-MD data using force matching, we constrain its functional form and dismiss classes of potentials that assume a constant power law for small interparticle distances. Our results show excellent agreement between RPP-MD and KS-MD for multiple metrics of accuracy at temperatures of only a few electron volts. The use of RPPs offers orders of magnitude decrease in computational cost and indicates that three-body potentials are not required beyond temperatures of a few eV. Due to its efficiency, the validated RPP-MD provides an avenue for reducing errors due to finite-size effects that can be on the order of ∼20%. |
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| Publication date | 2021-03-11 |
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| Publisher | AIP |
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| Licence | |
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| Language | English |
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| Peer reviewed | Yes |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 826256f3-8dd5-47f8-b1e3-65a15fc0b75e |
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| Record created | 2021-06-29 |
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| Record modified | 2021-06-30 |
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