Pseudopotentials for correlated-electron calculations

Y. Lee; P. R. Kent; M. D. Towler; R. J. Needs; G. Rajagopal

doi:10.1103/PhysRevB.62.13347

Pseudopotentials for correlated-electron calculations

Y. Lee, P. R. Kent, M. D. Towler, R. J. Needs, G. Rajagopal

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

27 Scopus citations

Abstract

We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed results for a typical atom with s and p valence electrons (silicon) and a transition metal atom (titanium) are given. The method works very well for silicon but is not satisfactory for titanium.

Original language	English
Pages (from-to)	13347-13355
Number of pages	9
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	62
Issue number	20
DOIs	https://doi.org/10.1103/PhysRevB.62.13347
State	Published - Nov 15 2000
Externally published	Yes

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10.1103/PhysRevB.62.13347

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title = "Pseudopotentials for correlated-electron calculations",

abstract = "We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed results for a typical atom with s and p valence electrons (silicon) and a transition metal atom (titanium) are given. The method works very well for silicon but is not satisfactory for titanium.",

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T1 - Pseudopotentials for correlated-electron calculations

AU - Lee, Y.

AU - Kent, P. R.

AU - Towler, M. D.

AU - Needs, R. J.

AU - Rajagopal, G.

PY - 2000/11/15

Y1 - 2000/11/15

N2 - We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed results for a typical atom with s and p valence electrons (silicon) and a transition metal atom (titanium) are given. The method works very well for silicon but is not satisfactory for titanium.

AB - We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed results for a typical atom with s and p valence electrons (silicon) and a transition metal atom (titanium) are given. The method works very well for silicon but is not satisfactory for titanium.

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DO - 10.1103/PhysRevB.62.13347

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JF - Physical Review B - Condensed Matter and Materials Physics

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Pseudopotentials for correlated-electron calculations

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