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Title: Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

Abstract

We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

Authors:
;  [1]
  1. Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States)
Publication Date:
OSTI Identifier:
22413258
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BENZENE; DECOMPOSITION; DENSITY MATRIX; ELECTRON CORRELATION; PERYLENE; WAVE FUNCTIONS

Citation Formats

Parker, Shane M., and Shiozaki, Toru. Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm. United States: N. p., 2014. Web. doi:10.1063/1.4902991.
Parker, Shane M., & Shiozaki, Toru. Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm. United States. https://doi.org/10.1063/1.4902991
Parker, Shane M., and Shiozaki, Toru. 2014. "Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm". United States. https://doi.org/10.1063/1.4902991.
@article{osti_22413258,
title = {Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm},
author = {Parker, Shane M. and Shiozaki, Toru},
abstractNote = {We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.},
doi = {10.1063/1.4902991},
url = {https://www.osti.gov/biblio/22413258}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 141,
place = {United States},
year = {Sun Dec 07 00:00:00 EST 2014},
month = {Sun Dec 07 00:00:00 EST 2014}
}