Discretized path integral molecular dynamics with a non-local pseudopotential: Simulation of the 3s and 3p states in the sodium atom

G. E. Jabbour; P. A. Deymier

doi:10.1088/0965-0393/2/6/003

Discretized path integral molecular dynamics with a non-local pseudopotential: Simulation of the 3s and 3p states in the sodium atom

G. E. Jabbour, P. A. Deymier

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3 Scopus citations

Abstract

An expression for the path integral of a single quantum particle in a non-local pseudopotential is derived. This expression is then used to model the behavior of an electron in the potential field of a sodium ion. The amplitude of the 3s and the 3p orbitals of sodium are calculated with an open boundary molecular dynamics simulation. These amplitudes agree favorably with those obtained using the coreless Hartree-Fock approach.

Original language	English (US)
Article number	003
Pages (from-to)	1111-1121
Number of pages	11
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	2
Issue number	6
DOIs	https://doi.org/10.1088/0965-0393/2/6/003
State	Published - 1994

ASJC Scopus subject areas

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

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10.1088/0965-0393/2/6/003

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title = "Discretized path integral molecular dynamics with a non-local pseudopotential: Simulation of the 3s and 3p states in the sodium atom",

abstract = "An expression for the path integral of a single quantum particle in a non-local pseudopotential is derived. This expression is then used to model the behavior of an electron in the potential field of a sodium ion. The amplitude of the 3s and the 3p orbitals of sodium are calculated with an open boundary molecular dynamics simulation. These amplitudes agree favorably with those obtained using the coreless Hartree-Fock approach.",

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AB - An expression for the path integral of a single quantum particle in a non-local pseudopotential is derived. This expression is then used to model the behavior of an electron in the potential field of a sodium ion. The amplitude of the 3s and the 3p orbitals of sodium are calculated with an open boundary molecular dynamics simulation. These amplitudes agree favorably with those obtained using the coreless Hartree-Fock approach.

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Discretized path integral molecular dynamics with a non-local pseudopotential: Simulation of the 3s and 3p states in the sodium atom

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