Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

Michael Roemelt

doi:10.1063/1.4927432

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

The Journal of Chemical Physics ◽

10.1063/1.4927432 ◽

2015 ◽

Vol 143 (4) ◽

pp. 044112 ◽

Cited By ~ 9

Author(s):

Michael Roemelt

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ab Initio ◽

Orbit Coupling ◽

Density Matrix Renormalization Group ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Density Matrix Renormalization

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A state interaction spin-orbit coupling density matrix renormalization group method

The Journal of Chemical Physics ◽

10.1063/1.4953445 ◽

2016 ◽

Vol 144 (23) ◽

pp. 234301 ◽

Cited By ~ 16

Author(s):

Elvira R. Sayfutyarova ◽

Garnet Kin-Lic Chan

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

State Interaction ◽

Orbit Coupling ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Renormalization Group Method ◽

Density Matrix Renormalization

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Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

Physical Review B ◽

10.1103/physrevb.96.155111 ◽

2017 ◽

Vol 96 (15) ◽

Cited By ~ 9

Author(s):

Nitin Kaushal ◽

Jacek Herbrych ◽

Alberto Nocera ◽

Gonzalo Alvarez ◽

Adriana Moreo ◽

...

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Hubbard Model ◽

Orbit Coupling ◽

One Dimension ◽

Density Matrix Renormalization Group ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Density Matrix Renormalization

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Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

The Journal of Chemical Physics ◽

10.1063/1.5020079 ◽

2018 ◽

Vol 148 (18) ◽

pp. 184103 ◽

Cited By ~ 6

Author(s):

Elvira R. Sayfutyarova ◽

Garnet Kin-Lic Chan

Keyword(s):

Electron Paramagnetic Resonance ◽

Renormalization Group ◽

Density Matrix ◽

State Interaction ◽

Density Matrix Renormalization Group ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Paramagnetic Resonance ◽

Density Matrix Renormalization ◽

Electron Paramagnetic

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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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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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