Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic ConnectionClick to copy article linkArticle link copied!
- Pavel BeranPavel BeranJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicFaculty of Mathematics and Physics, Charles University, 121 16 Prague, Czech RepublicMore by Pavel Beran
- Mikuláš MatoušekMikuláš MatoušekJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicFaculty of Mathematics and Physics, Charles University, 121 16 Prague, Czech RepublicMore by Mikuláš Matoušek
- Michał HapkaMichał HapkaInstitute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, PolandFaculty of Chemistry, University of Warsaw, ul. L. Pasteura 1, 02-093 Warsaw, PolandMore by Michał Hapka
- Katarzyna Pernal*Katarzyna Pernal*Email: [email protected]Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz, PolandMore by Katarzyna Pernal
- Libor Veis*Libor Veis*Email: [email protected]J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicMore by Libor Veis
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 Fe3S4 cluster.
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