| Téléchargement | - Voir la version finale : Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas (PDF, 3.7 Mio)
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| DOI | Trouver le DOI : https://doi.org/10.1063/5.0040062 |
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| Auteur | Rechercher : Stanek, Lucas J.Identifiant ORCID : https://orcid.org/0000-0001-9471-3324; Rechercher : Clay, Raymond C.Identifiant ORCID : https://orcid.org/0000-0003-4016-5363; Rechercher : Dharma-wardana, M. W. C.1Identifiant ORCID : https://orcid.org/0000-0001-8987-9071; Rechercher : Wood, Mitchell A.; Rechercher : Beckwith, Kristian R. C.Identifiant ORCID : https://orcid.org/0000-0002-5610-8331; Rechercher : Murillo, Michael S.Identifiant ORCID : https://orcid.org/0000-0002-4365-929X |
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| Affiliation | - Conseil national de recherches du Canada. Technologies de sécurité et de rupture
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| Format | Texte, Article |
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| Sujet | thermodynamic limit; interatomic potentials; molecular dynamics; Kohn-Sham density functional theory; transport properties; diffusion; potential energy surfaces |
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| Résumé | 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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| Date de publication | 2021-03-11 |
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| Maison d’édition | AIP |
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| Licence | |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 826256f3-8dd5-47f8-b1e3-65a15fc0b75e |
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| Enregistrement créé | 2021-06-29 |
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| Enregistrement modifié | 2021-06-30 |
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