Ab initio pseudopotentials for orbital-free density functionals

S. Watson; B. J. Jesson; E. A. Carter; P. A. Madden

doi:10.1209/epl/i1998-00112-5

Ab initio pseudopotentials for orbital-free density functionals

S. Watson, B. J. Jesson, E. A. Carter, P. A. Madden

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

50 Scopus citations

Abstract

A method for producing pseudopotentials from first principles for use with orbitalfree density functional is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort.

Original language	English (US)
Pages (from-to)	37-42
Number of pages	6
Journal	EPL
Volume	41
Issue number	1
DOIs	https://doi.org/10.1209/epl/i1998-00112-5
State	Published - Jan 1 1998
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1209/epl/i1998-00112-5

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title = "Ab initio pseudopotentials for orbital-free density functionals",

abstract = "A method for producing pseudopotentials from first principles for use with orbitalfree density functional is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort.",

author = "S. Watson and Jesson, {B. J.} and Carter, {E. A.} and Madden, {P. A.}",

year = "1998",

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doi = "10.1209/epl/i1998-00112-5",

language = "English (US)",

volume = "41",

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T1 - Ab initio pseudopotentials for orbital-free density functionals

AU - Watson, S.

AU - Jesson, B. J.

AU - Carter, E. A.

AU - Madden, P. A.

PY - 1998/1/1

Y1 - 1998/1/1

N2 - A method for producing pseudopotentials from first principles for use with orbitalfree density functional is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort.

AB - A method for producing pseudopotentials from first principles for use with orbitalfree density functional is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort.

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U2 - 10.1209/epl/i1998-00112-5

DO - 10.1209/epl/i1998-00112-5

M3 - Article

AN - SCOPUS:0031618302

SN - 0295-5075

VL - 41

SP - 37

EP - 42

JO - EPL

JF - EPL

IS - 1

ER -

Ab initio pseudopotentials for orbital-free density functionals

Abstract

All Science Journal Classification (ASJC) codes

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