TITLE

Generation of pseudopotentials from correlated wave functions

AUTHOR(S)
Acioli, Paulo H.; Ceperley, David M.
PUB. DATE
June 1994
SOURCE
Journal of Chemical Physics;6/1/1994, Vol. 100 Issue 11, p8169
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
7617447

 

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