arXiv:2108.12803 · Journal of Chemical Theory and Computation

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

Pavel Beran, Mikuláš Matoušek, Michał Hapka, Katarzyna Pernal, Libor Veis

Published Nov 11, 2021• 51 citations

Abstract

The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong electronic correlation in large active spaces, it is not suitable for computations of dynamical electron correlation. In this work, we present a new approach to the electronic structure problem of strongly correlated molecules, in which DMRG is responsible for a proper description of the strong correlation, whereas dynamical correlation is computed via the recently developed adiabatic connection (AC) technique which requires only up to two-body active space reduced density matrices. We report the encouraging results of this approach on typical candidates for DMRG computations, namely, n -acenes ( n = 2 → 7), Fe(II)–porphyrin, and the Fe 3 S 4 cluster.

DOI: 10.1021/acs.jctc.1c00896

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