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

Shane M. Parker, Toru Shiozaki

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

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 μEh or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

Original languageEnglish (US)
Article number211102
JournalJournal of Chemical Physics
Volume141
Issue number21
DOIs
StatePublished - Dec 7 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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