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MiS Preprint
26/2013

Møller-Plesset (MP2) Energy Correction Using Tensor Factorizations of the Grid-based Two-electron Integrals

Venera Khoromskaia and Boris N. Khoromskij

Abstract

We present a tensor-structured method to calculate the M{\o}ller-Plesset (MP2) correction to the Hartree-Fock energy with reduced computational consumptions. The approach originates from the $3D$ grid-based low-rank factorization of the two-electron integrals performed by the purely algebraic optimization. The computational scheme benefits from fast multilinear algebra implemented on the separable representations of the molecular orbital transformed two-electron integrals, the doubles amplitude tensors and other fours order data-arrays involved.

The separation rank estimates are discussed. The so-called quantized approximation of the long skeleton vectors comprising the tensor factorizations of the main entities allows to reduce the storage costs. The detailed description of tensor algorithms for evaluation of the MP2 energy correction is presented. The efficiency of these algorithms is illustrated in the framework of Hartree-Fock calculations for compact molecules, including alanine and glycine amino acids.

Received:
Feb 18, 2013
Published:
Feb 19, 2013
MSC Codes:
65F30, 65F50, 65N35, 65F10
Keywords:
Hartree-Fock equation, Two-electron integrals, tensor decompositions, quantized approximation, truncated Cholesky factorization, Møller-Plesset perturbation theory

Related publications

inJournal
2014 Repository Open Access
Venera Khoromskaia and Boris N. Khoromskij

Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals

In: Computer physics communications, 185 (2014) 1, pp. 2-10