Exchange Coupling Interactions from the Density Matrix Renormalization Group andN-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex

Michael Roemelt; Vera Krewald; Dimitrios A. Pantazis

doi:10.1021/acs.jctc.7b01035

Exchange Coupling Interactions from the Density Matrix Renormalization Group andN-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01035 ◽

2017 ◽

Vol 14 (1) ◽

pp. 166-179 ◽

Cited By ~ 24

Author(s):

Michael Roemelt ◽

Vera Krewald ◽

Dimitrios A. Pantazis

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Exchange Coupling ◽

Mixed Valence ◽

Manganese Complex ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization ◽

Theory Application

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Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00735 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4829-4840 ◽

Cited By ~ 31

Author(s):

Takeshi Yanai ◽

Masaaki Saitow ◽

Xiao-Gen Xiong ◽

Jakub Chalupský ◽

Yuki Kurashige ◽

...

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Matrix Renormalization Group ◽

Complete Active Space ◽

Active Space ◽

Density Matrix Renormalization ◽

Second Order Perturbation Theory

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Efficient perturbation theory to improve the density matrix renormalization group

Physical Review B ◽

10.1103/physrevb.95.064110 ◽

2017 ◽

Vol 95 (6) ◽

Cited By ~ 2

Author(s):

Emanuele Tirrito ◽

Shi-Ju Ran ◽

Andrew J. Ferris ◽

Ian P. McCulloch ◽

Maciej Lewenstein

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization

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Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00166 ◽

2019 ◽

Vol 15 (5) ◽

pp. 3033-3043 ◽

Cited By ~ 11

Author(s):

Quan Manh Phung ◽

Kristine Pierloot

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Matrix Renormalization Group ◽

Compound I ◽

Density Matrix Renormalization ◽

Second Order Perturbation Theory

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Spectral function of the two-dimensional Hubbard model: A density matrix renormalization group plus cluster perturbation theory study

Physical Review B ◽

10.1103/physrevb.93.081107 ◽

2016 ◽

Vol 93 (8) ◽

Cited By ~ 9

Author(s):

Chun Yang ◽

Adrian E. Feiguin

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Hubbard Model ◽

Spectral Function ◽

Density Matrix Renormalization Group ◽

Two Dimensional ◽

Cluster Perturbation Theory ◽

Density Matrix Renormalization

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N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01225 ◽

2016 ◽

Vol 12 (4) ◽

pp. 1583-1591 ◽

Cited By ~ 103

Author(s):

Sheng Guo ◽

Mark A. Watson ◽

Weifeng Hu ◽

Qiming Sun ◽

Garnet Kin-Lic Chan

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Valence State ◽

Density Matrix Renormalization Group ◽

Reference Function ◽

Density Matrix Renormalization

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Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00714 ◽

2016 ◽

Vol 12 (9) ◽

pp. 4352-4361 ◽

Cited By ~ 58

Author(s):

Quan Manh Phung ◽

Sebastian Wouters ◽

Kristine Pierloot

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Transition Metal ◽

Density Matrix ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Matrix Renormalization Group ◽

Benchmark Study ◽

Density Matrix Renormalization ◽

Second Order Perturbation Theory

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

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00778 ◽

2017 ◽

Vol 13 (2) ◽

pp. 451-459 ◽

Cited By ~ 59

Author(s):

Leon Freitag ◽

Stefan Knecht ◽

Celestino Angeli ◽

Markus Reiher

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Cholesky Decomposition ◽

Density Matrix Renormalization Group ◽

Multireference Perturbation Theory ◽

Density Matrix Renormalization

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Density-matrix renormalization-group study of the spin gap in a one-dimensional Hubbard model: Effect of the distant transfer and exchange coupling

Physical Review B ◽

10.1103/physrevb.57.10324 ◽

1998 ◽

Vol 57 (17) ◽

pp. 10324-10327 ◽

Cited By ~ 34

Author(s):

Ryotaro Arita ◽

Kazuhiko Kuroki ◽

Hideo Aoki ◽

Michele Fabrizio

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Hubbard Model ◽

Exchange Coupling ◽

Density Matrix Renormalization Group ◽

Spin Gap ◽

One Dimensional ◽

Density Matrix Renormalization

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Multi-reference Epstein–Nesbet perturbation theory with density matrix renormalization group reference wavefunction

Electronic Structure ◽

10.1088/2516-1075/ab72db ◽

2020 ◽

Vol 2 (1) ◽

pp. 014002 ◽

Cited By ~ 3

Author(s):

Yinxuan Song ◽

Yifan Cheng ◽

Yingjin Ma ◽

Haibo Ma

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization

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Low-energy excitations of the one-dimensional half-filled SU(4) Hubbard model with an attractive on-site interaction: Density-matrix renormalization-group calculations and perturbation theory

Physical Review B ◽

10.1103/physrevb.74.233102 ◽

2006 ◽

Vol 74 (23) ◽

Cited By ~ 8

Author(s):

Jize Zhao ◽

Kazuo Ueda ◽

Xiaoqun Wang

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Hubbard Model ◽

Low Energy ◽

Density Matrix Renormalization Group ◽

One Dimensional ◽

Density Matrix Renormalization ◽

The One ◽

Interaction Density

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