Electronic and atomic structure of liquid potassium via path integral molecular dynamics with non-local quantum exchange

P. A. Deymier; G. E. Jabbour; J. D. Weinberg; F. J. Cherne

doi:10.1088/0965-0393/4/2/002

Electronic and atomic structure of liquid potassium via path integral molecular dynamics with non-local quantum exchange

P. A. Deymier, G. E. Jabbour, J. D. Weinberg, F. J. Cherne

Research output: Contribution to journal › Article › peer-review

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Abstract

We develop a novel first-principle molecular dynamics method based on the discretized path integral formalism of quantum mechanics. This method which includes quantum exchange is used to simulate the behavior of liquid potassium at high temperature. We compute the energy as well as the electronic and atomic structural properties of the liquid metal. These results compare favorably with previous calculations and experimental results.

Original language	English (US)
Pages (from-to)	137-150
Number of pages	14
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	4
Issue number	2
DOIs	https://doi.org/10.1088/0965-0393/4/2/002
State	Published - Mar 1996

ASJC Scopus subject areas

Modeling and Simulation
General Materials Science
Condensed Matter Physics
Mechanics of Materials
Computer Science Applications

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10.1088/0965-0393/4/2/002

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abstract = "We develop a novel first-principle molecular dynamics method based on the discretized path integral formalism of quantum mechanics. This method which includes quantum exchange is used to simulate the behavior of liquid potassium at high temperature. We compute the energy as well as the electronic and atomic structural properties of the liquid metal. These results compare favorably with previous calculations and experimental results.",

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AB - We develop a novel first-principle molecular dynamics method based on the discretized path integral formalism of quantum mechanics. This method which includes quantum exchange is used to simulate the behavior of liquid potassium at high temperature. We compute the energy as well as the electronic and atomic structural properties of the liquid metal. These results compare favorably with previous calculations and experimental results.

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Electronic and atomic structure of liquid potassium via path integral molecular dynamics with non-local quantum exchange

Abstract

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