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

Tran Nguyen Lan; Yuki Kurashige; Takeshi Yanai

doi:10.1021/ct5007778

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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Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic 2Σ and Vinyl Radicals as Test Cases

Journal of Chemical Theory and Computation ◽

10.1021/ct400978j ◽

2014 ◽

Vol 10 (5) ◽

pp. 1953-1967 ◽

Cited By ~ 22

Author(s):

Tran Nguyen Lan ◽

Yuki Kurashige ◽

Takeshi Yanai

Keyword(s):

Renormalization Group ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Group Method ◽

Test Cases ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Reliable Prediction ◽

Density Matrix Renormalization ◽

Vinyl Radicals

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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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Density-matrix renormalization-group method for excited states

Physical Review B ◽

10.1103/physrevb.59.9699 ◽

1999 ◽

Vol 59 (15) ◽

pp. 9699-9702 ◽

Cited By ~ 6

Author(s):

M. Chandross ◽

J. C. Hicks

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Excited States ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Density Matrix Renormalization

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Ground-state dynamical correlation functions: An approach using the density-matrix renormalization-group method

Physical Review B ◽

10.1103/physrevb.53.5086 ◽

1996 ◽

Vol 53 (9) ◽

pp. 5086-5089 ◽

Cited By ~ 12

Author(s):

Hanbin Pang ◽

H. Akhlaghpour ◽

M. Jarrell

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Ground State ◽

Correlation Functions ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Dynamical Correlation ◽

Density Matrix Renormalization

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A Classical Background for the Wave Function Prediction in the Infinite System Density Matrix Renormalization Group Method

Journal of the Physical Society of Japan ◽

10.1143/jpsj.79.044001 ◽

2010 ◽

Vol 79 (4) ◽

pp. 044001 ◽

Cited By ~ 10

Author(s):

Hiroshi Ueda ◽

Andrej Gendiar ◽

Tomotoshi Nishino

Keyword(s):

Wave Function ◽

Renormalization Group ◽

Density Matrix ◽

Infinite System ◽

Function Prediction ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Density Matrix Renormalization ◽

Classical Background

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Finite-temperature dynamics with the density-matrix renormalization group method

Physical Review B ◽

10.1103/physrevb.80.205117 ◽

2009 ◽

Vol 80 (20) ◽

Cited By ~ 12

Author(s):

J. Kokalj ◽

P. Prelovšek

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Finite Temperature ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Density Matrix Renormalization ◽

Temperature Dynamics

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Application of the t-Adaptive Density Matrix Renormalization Group Method to the Quantum Frenkel-Kontorova Model

Progress of Theoretical Physics Supplement ◽

10.1143/ptps.166.95 ◽

2007 ◽

Vol 166 ◽

pp. 95-103 ◽

Cited By ~ 2

Author(s):

Jiaxiang Wang ◽

Bambi Hu ◽

XiaoqunWang XiaoqunWang

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Density Matrix Renormalization ◽

Kontorova Model

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Two-channel Kondo lattice model on a ladder studied by the density-matrix renormalization-group method

Physical Review B ◽

10.1103/physrevb.64.085116 ◽

2001 ◽

Vol 64 (8) ◽

Cited By ~ 6

Author(s):

Juana Moreno ◽

Shaojin Qin ◽

P. Coleman ◽

Lu Yu

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Lattice Model ◽

Kondo Lattice ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Density Matrix Renormalization ◽

Kondo Lattice Model

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Symmetrized density-matrix renormalization-group method for excited states of Hubbard models

Physical Review B ◽

10.1103/physrevb.54.7598 ◽

1996 ◽

Vol 54 (11) ◽

pp. 7598-7601 ◽

Cited By ~ 67

Author(s):

S. Ramasesha ◽

Swapan K. Pati ◽

H. R. Krishnamurthy ◽

Z. Shuai ◽

J. L. Brédas

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Excited States ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Hubbard Models ◽

Density Matrix Renormalization

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A density matrix renormalization group method study of optical properties of porphines and metalloporphines

The Journal of Chemical Physics ◽

10.1063/1.3671946 ◽

2012 ◽

Vol 136 (1) ◽

pp. 014112 ◽

Cited By ~ 10

Author(s):

Manoranjan Kumar ◽

Y. Anusooya Pati ◽

S. Ramasesha

Keyword(s):

Optical Properties ◽

Renormalization Group ◽

Density Matrix ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Density Matrix Renormalization

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