Coupled cluster method with single and double excitations tailored by matrix product state wave functions

Abstract

In the last 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 favourable 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 non-dynamic 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${}_2$, 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.

References in corpus (8)

• The density-matrix renormalization group in the age of matrix product states
• Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
• The density matrix renormalization group for ab initio quantum chemistry
• Entanglement Measures for Single- and Multi-Reference Correlation Effects
• A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
• DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
• Construction of CASCI-type wave functions for very large active spaces
• Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach

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