Generation of pseudopotentials from correlated wave functions

Paulo H. Acioli; David M. Ceperley

doi:10.1063/1.466811

Generation of pseudopotentials from correlated wave functions

Paulo H. Acioli, David M. Ceperley

Physics

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

Abstract

The density matrix, or equivalently the natural orbitals play an essential role in determining the transferability of pseudopotentials to all orders of perturbation theory. In this work the one-particle density matrix and natural orbitals of Li, C, and Ne atoms are obtained using variational and diffusion Monte Carlo. Using these a pseudopotential is computed for the lithium atom.

Original language	English (US)
Pages (from-to)	8169-8177
Number of pages	9
Journal	The Journal of Chemical Physics
Volume	100
Issue number	11
DOIs	https://doi.org/10.1063/1.466811
State	Published - 1994

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.466811

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title = "Generation of pseudopotentials from correlated wave functions",

abstract = "The density matrix, or equivalently the natural orbitals play an essential role in determining the transferability of pseudopotentials to all orders of perturbation theory. In this work the one-particle density matrix and natural orbitals of Li, C, and Ne atoms are obtained using variational and diffusion Monte Carlo. Using these a pseudopotential is computed for the lithium atom.",

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AB - The density matrix, or equivalently the natural orbitals play an essential role in determining the transferability of pseudopotentials to all orders of perturbation theory. In this work the one-particle density matrix and natural orbitals of Li, C, and Ne atoms are obtained using variational and diffusion Monte Carlo. Using these a pseudopotential is computed for the lithium atom.

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Generation of pseudopotentials from correlated wave functions

Abstract

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