First-principles pseudopotential in the local-density-functional formalism

Alex Zunger, Sid Topiol, Mark A Ratner

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A first principles approach to the pseudopotential method is developed in the local density formalism (LDF). As an example, tests on the carbon and tungsten atom potentials are given. Comparison of the energy eigenvalues and total energy differences obtained in accurate self-consistent numerical solutions of the all-electron problem with those of the pseudopotential problem reveals an error smaller than 10-3 au for a very wide range of electronic configuration and excitation states. Charge density observables such as moments of r and X-ray scattering factors are also accurately obtained. Apllications to large-scale electronic structure calculations as well as comparison of the results with the empirical pseudopotential scheme are discussed.

Original languageEnglish
Pages (from-to)75-90
Number of pages16
JournalChemical Physics
Volume39
Issue number1
DOIs
Publication statusPublished - May 15 1979

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Tungsten
Charge density
X ray scattering
pseudopotentials
Electronic structure
Carbon
formalism
Atoms
Electrons
tungsten
eigenvalues
electronic structure
moments
energy
carbon
configurations
scattering
electronics
excitation
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

First-principles pseudopotential in the local-density-functional formalism. / Zunger, Alex; Topiol, Sid; Ratner, Mark A.

In: Chemical Physics, Vol. 39, No. 1, 15.05.1979, p. 75-90.

Research output: Contribution to journalArticle

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