Repository logo
 

Shape and energy consistent pseudopotentials for correlated electron systems

Published version
Peer-reviewed

Change log

Authors

Trail, JR 
Needs, RJ 

Abstract

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy consistent correlated electron pseudopotentials (eCEPPs) are constructed for H, Li–F, Sc–Fe, and Cu. Their accuracy is quantified by comparing the relaxed molecular geometries and dissociation energies which they provide with all electron results, with all quantities evaluated using coupled cluster singles, doubles, and triples calculations. Errors inherent in the pseudopotentials are also compared with those arising from a number of approximations commonly used with pseudopotentials. The eCEPPs provide a significant improvement in optimised geometries and dissociation energies for small molecules, with errors for the latter being an order-of-magnitude smaller than for Hartree-Fock-based pseudopotentials available in the literature. Gaussian basis sets are optimised for use with these pseudopotentials.

Description

Keywords

cond-mat.mtrl-sci, cond-mat.mtrl-sci

Journal Title

The Journal of Chemical Physics

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

146

Publisher

AIP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)
Engineering and Physical Sciences Research Council (EP/F032773/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)
R.J.N. and J.R.T. acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the U.K. (No. EP/J017639/1).
Relationships
Is supplemented by: