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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

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.
@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}
}

Journal Article:
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This content will become publicly available on April 25, 2020
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