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Title: Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions

Abstract

We propose a compression of the opposite-spin coupled cluster doubles amplitudes of the form τabij ≡ UViaTVWUWjb, where UVia are the nV-highest magnitude eigenvectors of the MP2 or MP3 doubles amplitudes. Together with a corresponding parameterization of the opposite-spin coupled cluster Lagrange multipliers of the form λijab ≡ UViaLVWUWjb, this yields a fully self-consistent parameterization of reduced-rank coupled cluster equations in terms of the Lagrangian L0(TVW,LVW). Making this Lagrangian stationary with respect to the LVW parameters yields a perfectly determined set of equations for the TVW equations and coupled cluster energy. These equations can be solved using a Lyapunov equation for the first-order amplitude updates. We test this “rank-reduced coupled cluster” method for coupled cluster singles and doubles in medium sized molecules and find that substantial compression of the $$\hat{T} $$2 amplitudes is possible with acceptable accuracy.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); The City College of New York, New York, NY (United States); City Univ. of New York, New York, NY (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1528878
Alternate Identifier(s):
OSTI ID: 1508872
Grant/Contract Number:  
AC02-76SF00515; SciDAC
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Parrish, Robert M., Zhao, Yao, Hohenstein, Edward G., and Martínez, Todd J. Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions. United States: N. p., 2019. Web. doi:10.1063/1.5092505.
Parrish, Robert M., Zhao, Yao, Hohenstein, Edward G., & Martínez, Todd J. Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions. United States. doi:10.1063/1.5092505.
Parrish, Robert M., Zhao, Yao, Hohenstein, Edward G., and Martínez, Todd J. Thu . "Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions". United States. doi:10.1063/1.5092505. https://www.osti.gov/servlets/purl/1528878.
@article{osti_1528878,
title = {Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions},
author = {Parrish, Robert M. and Zhao, Yao and Hohenstein, Edward G. and Martínez, Todd J.},
abstractNote = {We propose a compression of the opposite-spin coupled cluster doubles amplitudes of the form τabij ≡ UViaTVWUWjb, where UVia are the nV-highest magnitude eigenvectors of the MP2 or MP3 doubles amplitudes. Together with a corresponding parameterization of the opposite-spin coupled cluster Lagrange multipliers of the form λijab ≡ UViaLVWUWjb, this yields a fully self-consistent parameterization of reduced-rank coupled cluster equations in terms of the Lagrangian L0(TVW,LVW). Making this Lagrangian stationary with respect to the LVW parameters yields a perfectly determined set of equations for the TVW equations and coupled cluster energy. These equations can be solved using a Lyapunov equation for the first-order amplitude updates. We test this “rank-reduced coupled cluster” method for coupled cluster singles and doubles in medium sized molecules and find that substantial compression of the $\hat{T} $2 amplitudes is possible with acceptable accuracy.},
doi = {10.1063/1.5092505},
journal = {Journal of Chemical Physics},
number = 16,
volume = 150,
place = {United States},
year = {2019},
month = {4}
}

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