Pseudospectral Mdller-Plesset perturbation theory through third order

Abstract

We present a formulation and implementation of MBller-Plesset perturbation theory in a pseudospectral framework. At the second-order level, the pseudospectral formulation is a formally a factor of N/n faster than conventional approaches, while the third order is formally faster by a factor of n, where Nis the number of atomic orbitals and n is the number of occupied orbitals. The accuracy of the resulting energies is probed for a number of test cases. Practical timings are presented and show conclusively that the pseudospectral formulation is faster than conventional ones.

Extracted Key Phrases

8 Figures and Tables

Cite this paper

@inproceedings{Martinez1999PseudospectralMP, title={Pseudospectral Mdller-Plesset perturbation theory through third order}, author={Todd J. Martinez and Emily A. Carter}, year={1999} }