Tensor factorizations of local second-order M{\o}ller Plesset theory
Abstract
Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use these ideas to construct low-complexity representations of the doubles amplitudes in local second order M{\o}ller-Plesset perturbation theory. We introduce two approximations - the direct orbital specific virtual approximation and the full orbital specific virtual approximation. In these approximations, each occupied orbital is associated with a small set of correlating virtual orbitals. Conceptually, the representation lies between the projected atomic orbital representation in Pulay-Saeb{\o} local correlation theories and pair natural orbital correlation theories. We have tested the orbital specific virtual approximations on a variety of systems and properties including total energies, reaction energies, and potential energy curves. Compared to the Pulay-Saeb{\o} ansatz, we find that these approximations exhibit favourable accuracy and computational times, while yielding smooth potential energy curves.
Cite
@article{arxiv.1008.4943,
title = {Tensor factorizations of local second-order M{\o}ller Plesset theory},
author = {Jun Yang and Yuki Kurashige and Frederick R. Manby and Garnet K. L. Chan},
journal= {arXiv preprint arXiv:1008.4943},
year = {2015}
}