Work

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

Year: 2014

Type: article

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(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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4902991

Authors: Shane M. Parker, Toru Shiozaki

Institution: Northwestern University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: U.S. Department of Energy

Awards: G6467186920, ELECTRONIC STRUCTURE THEORIES OF SINGLET FISSION AND MULTIPLE EXCITON GENERATION