2016
DOI: 10.1021/acs.jctc.6b00476
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Polarizable Embedding Density Matrix Renormalization Group

Abstract: The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an effective operator. This effective operator represents the environment by atom-centered multipoles and polarizabilities derived from quantum mechanical calculations on (fragments of) the environment. Thereby, the polarization of the environment is explicitly accounted for. Here, we … Show more

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Cited by 33 publications
(30 citation statements)
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References 148 publications
(433 reference statements)
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“…467,[480][481][482] Implementation of DMRG-CI gradients has allowed for excited state optimization of polyenes up to C20H22 and discussion of exciton, soliton, and singlet fission phenomena. 483 The DMRG-CASSCF method with extended active spaces has emerged as a promising approach to solve challenging problems in determining the ground state multiplicity and oxidation state of a transition metal coupled to organic chromophoric systems, as shown by calculations on Fe(II)-porphyrin, 441,447 oxo-Mn(Salen), 484 and iron-oxo porhyrfin 70 Recently, Hedegard and Reiher 488 have reported the implementation of an approach that couples a polarized embedding with DMRG to study the environmental effects on the first excited state of a water molecule and the blue-shift due to the channel rhodopsin protein on the S0 → S1…”
Section: Dmrgmentioning
confidence: 99%
“…467,[480][481][482] Implementation of DMRG-CI gradients has allowed for excited state optimization of polyenes up to C20H22 and discussion of exciton, soliton, and singlet fission phenomena. 483 The DMRG-CASSCF method with extended active spaces has emerged as a promising approach to solve challenging problems in determining the ground state multiplicity and oxidation state of a transition metal coupled to organic chromophoric systems, as shown by calculations on Fe(II)-porphyrin, 441,447 oxo-Mn(Salen), 484 and iron-oxo porhyrfin 70 Recently, Hedegard and Reiher 488 have reported the implementation of an approach that couples a polarized embedding with DMRG to study the environmental effects on the first excited state of a water molecule and the blue-shift due to the channel rhodopsin protein on the S0 → S1…”
Section: Dmrgmentioning
confidence: 99%
“…18 Quantum embedding calculations seek to improve upon the small model simulations by including some influence of the full system on the final energy. Quantum embedding methods such as QM/MM, 19 ONIOM, 20 DMET, 21,22 embedded mean-field theory, [23][24][25][26][27] Green's function embedding, 22,[28][29][30] partition DFT, [31][32][33] and DFT embedding 22,[34][35][36][37] among many others [38][39][40][41][42][43] were designed to combine the benefits of high accuracy and systematic improvability from WF theory for a small subsystem, while including effects from the full system at a comparably negligible computational cost. Projection operator based DFT embedding has been developed by many groups with significant success.…”
Section: Introductionmentioning
confidence: 99%
“…A challenge for all CAS-DFT hybrids is to avoid double counting of electron correlation, as the CAS wave functions will invariably include some of the dynamical correlation. The method that we discuss in this paper, and that we have been developing since several years, 27,[29][30][31][32][33][34][35][36] stringently avoids this double counting by means of a range separation of the two-electron repulsion operator. 25,37 The long-range part is then described by WFT, whereas the shortrange part is described by a tailored short-range DFT functional.…”
Section: Introductionmentioning
confidence: 99%