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      Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

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          Abstract

          We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess, in a study of a heme model, the accuracy of the strongly and partially contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.

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          A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

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            Second-order perturbation theory with a CASSCF reference function

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              Is Open Access

              The density-matrix renormalization group in the age of matrix product states

              The density-matrix renormalization group method (DMRG) has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. In the further development of the method, the realization that DMRG operates on a highly interesting class of quantum states, so-called matrix product states (MPS), has allowed a much deeper understanding of the inner structure of the DMRG method, its further potential and its limitations. In this paper, I want to give a detailed exposition of current DMRG thinking in the MPS language in order to make the advisable implementation of the family of DMRG algorithms in exclusively MPS terms transparent. I then move on to discuss some directions of potentially fruitful further algorithmic development: while DMRG is a very mature method by now, I still see potential for further improvements, as exemplified by a number of recently introduced algorithms.
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                Author and article information

                Journal
                J Chem Theory Comput
                J Chem Theory Comput
                ct
                jctcce
                Journal of Chemical Theory and Computation
                American Chemical Society
                1549-9618
                1549-9626
                17 January 2017
                14 February 2017
                : 13
                : 2
                : 451-459
                Affiliations
                []ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
                []Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Ferrara , Via Fossato di Mortara 17, 44121 Ferrara, Italy
                Author notes
                Article
                10.1021/acs.jctc.6b00778
                5312874
                28094988
                Copyright © 2017 American Chemical Society

                This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.

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                Custom metadata
                ct6b00778
                ct-2016-00778r

                Computational chemistry & Modeling

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