Generation of pseudopotentials from correlated wave functions

Paulo H. Acioli, David M. Ceperley

Research output: Contribution to journalArticlepeer-review


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
Issue number11
StatePublished - 1994

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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

Cite this