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

Journal Article · Sun Dec 07 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4902991· OSTI ID:22413258

Parker, Shane M.; Shiozaki, Toru ^[1]

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1. Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States)

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.

• OSTI ID: 22413258
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BENZENE
DECOMPOSITION
DENSITY MATRIX
ELECTRON CORRELATION
PERYLENE
WAVE FUNCTIONS