Generation of pseudopotentials from correlated wave functions

Paulo H. Acioli, David M. Ceperley

Research output: Contribution to journalArticlepeer-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 languageEnglish (US)
Pages (from-to)8169-8177
Number of pages9
JournalThe Journal of Chemical Physics
Volume100
Issue number11
DOIs
StatePublished - 1994

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Generation of pseudopotentials from correlated wave functions'. Together they form a unique fingerprint.

Cite this