Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

Travis V. Harris; Yuki Kurashige; Takeshi Yanai; Keiji Morokuma

doi:10.1063/1.4863345

Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

The Journal of Chemical Physics ◽

10.1063/1.4863345 ◽

2014 ◽

Vol 140 (5) ◽

pp. 054303 ◽

Cited By ~ 21

Author(s):

Travis V. Harris ◽

Yuki Kurashige ◽

Takeshi Yanai ◽

Keiji Morokuma

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ab Initio ◽

Magnetic Coupling ◽

Density Matrix Renormalization Group ◽

Chromium Complexes ◽

Density Matrix Renormalization ◽

Dinuclear Iron

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Ab initio Density Matrix Renormalization Group Theory for Multireference Quantum Chemistry

Molecular Science ◽

10.3175/molsci.8.a0069 ◽

2014 ◽

Vol 8 (1) ◽

pp. A0069

Author(s):

Takeshi Yanai

Keyword(s):

Renormalization Group ◽

Group Theory ◽

Quantum Chemistry ◽

Density Matrix ◽

Ab Initio ◽

Density Matrix Renormalization Group ◽

Renormalization Group Theory ◽

Density Matrix Renormalization

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Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

The Journal of Chemical Physics ◽

10.1063/1.4955108 ◽

2016 ◽

Vol 145 (1) ◽

pp. 014102 ◽

Cited By ~ 69

Author(s):

Garnet Kin-Lic Chan ◽

Anna Keselman ◽

Naoki Nakatani ◽

Zhendong Li ◽

Steven R. White

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ab Initio ◽

Density Matrix Renormalization Group ◽

Matrix Product ◽

Matrix Product States ◽

Density Matrix Renormalization

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Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00969 ◽

2019 ◽

Vol 15 (2) ◽

pp. 938-948 ◽

Cited By ~ 11

Author(s):

Dimitrios A. Pantazis

Keyword(s):

Density Functional Theory ◽

Renormalization Group ◽

Density Matrix ◽

Density Functional ◽

Magnetic Coupling ◽

Broken Symmetry ◽

Density Matrix Renormalization Group ◽

Functional Theory ◽

Density Matrix Renormalization

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Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals

Journal of Chemical Theory and Computation ◽

10.1021/ct5007778 ◽

2014 ◽

Vol 11 (1) ◽

pp. 73-81 ◽

Cited By ~ 10

Author(s):

Tran Nguyen Lan ◽

Yuki Kurashige ◽

Takeshi Yanai

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Third Order ◽

Density Matrix Renormalization

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Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab Initio Hamiltonians

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00682 ◽

2017 ◽

Vol 13 (11) ◽

pp. 5560-5571 ◽

Cited By ~ 25

Author(s):

Enrico Ronca ◽

Zhendong Li ◽

Carlos A. Jimenez-Hoyos ◽

Garnet Kin-Lic Chan

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ab Initio ◽

Time Dependent ◽

Density Matrix Renormalization Group ◽

Time Step ◽

Density Matrix Renormalization

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CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Computer Physics Communications ◽

10.1016/j.cpc.2014.01.019 ◽

2014 ◽

Vol 185 (6) ◽

pp. 1501-1514 ◽

Cited By ~ 103

Author(s):

Sebastian Wouters ◽

Ward Poelmans ◽

Paul W. Ayers ◽

Dimitri Van Neck

Keyword(s):

Renormalization Group ◽

Quantum Chemistry ◽

Density Matrix ◽

Ab Initio ◽

Open Source ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization ◽

Free Open Source

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High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

The Journal of Chemical Physics ◽

10.1063/1.3152576 ◽

2009 ◽

Vol 130 (23) ◽

pp. 234114 ◽

Cited By ~ 151

Author(s):

Yuki Kurashige ◽

Takeshi Yanai

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ab Initio ◽

High Performance ◽

Large Scale ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Metal Compounds ◽

Density Matrix Renormalization

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Ab initio quantum chemistry using the density matrix renormalization group

The Journal of Chemical Physics ◽

10.1063/1.478295 ◽

1999 ◽

Vol 110 (9) ◽

pp. 4127-4130 ◽

Cited By ~ 310

Author(s):

Steven R. White ◽

Richard L. Martin

Keyword(s):

Renormalization Group ◽

Quantum Chemistry ◽

Density Matrix ◽

Ab Initio ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization

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Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

The Journal of Chemical Physics ◽

10.1063/1.3476461 ◽

2010 ◽

Vol 133 (9) ◽

pp. 091101 ◽

Cited By ~ 32

Author(s):

Wataru Mizukami ◽

Yuki Kurashige ◽

Takeshi Yanai

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ab Initio ◽

Quantum States ◽

Density Matrix Renormalization Group ◽

Electron Spins ◽

Density Matrix Renormalization

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The density matrix renormalization group for ab initio quantum chemistry

The European Physical Journal D ◽

10.1140/epjd/e2014-50500-1 ◽

2014 ◽

Vol 68 (9) ◽

Cited By ~ 123

Author(s):

Sebastian Wouters ◽

Dimitri Van Neck

Keyword(s):

Renormalization Group ◽

Quantum Chemistry ◽

Density Matrix ◽

Ab Initio ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization

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