Density matrix renormalization group with dynamical correlation via adiabatic connection
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 no...
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Main Authors | , , , , |
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Format | Journal Article |
Language | English |
Published |
29.08.2021
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Subjects | |
Online Access | Get full text |
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Summary: | 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 encouraging
results of this approach on typical candidates for DMRG computations, namely
the $n$-acenes ($n = 2 \rightarrow 7$), Fe(II)-porphyrin, and Fe$_3$S$_4$
cluster. |
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DOI: | 10.48550/arxiv.2108.12803 |