Ab initiomethod for locating characteristic potential-energy minima of liquids
| العنوان: | Ab initiomethod for locating characteristic potential-energy minima of liquids |
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| المؤلفون: | Eric D. Chisolm, Nicolas Bock, Travis Peery, Duane C. Wallace, G. De Lorenzi-Venneri, Raquel Lizárraga, Erik Holmström |
| المصدر: | Physical Review E. 80 |
| بيانات النشر: | American Physical Society (APS), 2009. |
| سنة النشر: | 2009 |
| مصطلحات موضوعية: | Stochastic Processes, Models, Statistical, Atomic pair, Sodium, Ab initio, Potential energy, Molecular physics, Solutions, Maxima and minima, symbols.namesake, Monatomic ion, Molecular dynamics, Energy Transfer, Models, Chemical, Quantum mechanics, symbols, Computer Simulation, Density functional theory, Hamiltonian (quantum mechanics), Mathematics |
| الوصف: | It is possible in principle to probe the many-atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids by Wallace [Phys. Rev. E 56, 4179 (1997)]. For a monatomic system, analysis of the potential surface is facilitated by the random and symmetric classification of potential-energy valleys. Since the random valleys are numerically dominant and uniform in their macroscopic potential properties, only a few quenches are necessary to establish these properties. Here we describe an efficient technique for doing this. Quenches are done from easily generated "stochastic" configurations, in which the nuclei are distributed uniformly within a constraint limiting the closeness of approach. For metallic Na with atomic pair potential interactions, it is shown that quenches from stochastic configurations and quenches from equilibrium liquid molecular dynamics configurations produce statistically identical distributions of the structural potential energy. Again for metallic Na, it is shown that DFT quenches from stochastic configurations provide the parameters which calibrate the Hamiltonian. A statistical mechanical analysis shows how the underlying potential properties can be extracted from the distributions found in quenches from stochastic configurations. |
| تدمد: | 1550-2376 1539-3755 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55fbce66124c93843ebdeea2f36fe7df https://doi.org/10.1103/physreve.80.051111 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....55fbce66124c93843ebdeea2f36fe7df |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 15502376 15393755 |
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