0472525 - ÚFCH JH 2017 RIV US eng J - Článek v odborném periodiku
Veis, Libor - Antalík, Andrej - Brabec, Jiří - Neese, F. - Legeza, Ö. - Pittner, Jiří
Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.
Journal of Physical Chemistry Letters. Roč. 7, č. 20 (2016), s. 4072-4078. ISSN 1948-7185
Grant CEP: GA ČR GA16-12052S
Institucionální podpora: RVO:61388955
Klíčová slova: quantum renormalization-groups * multireference configuration-interaction * perturbation-theory
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 9.353, rok: 2016 ; AIS: 2.67, rok: 2016
DOI: https://doi.org/10.1021/acs.jpclett.6b01908

In the past decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate "post-DMRG" treatment of dynamic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of nondynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular, N-2 and Cr-2 molecules and also oxo-Mn(Salen), for which we have performed the first post-DMRG computations in order to shed light on the energy ordering of the lowest spin states.
Trvalý link: http://hdl.handle.net/11104/0269819