메뉴 건너뛰기




Volumn 3, Issue 21, 2012, Pages 3129-3135

Entanglement measures for single- and multireference correlation effects

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACTIVE SPACES; CORRELATION EFFECT; CORRELATION ENERGY; DOMINANT CONTRIBUTIONS; ELECTRON CORRELATION EFFECT; ENTANGLEMENT MEASURE; MULTI REFERENCE; ORBITAL BASIS SET; PRIORI KNOWLEDGE; QUANTUM INFORMATION THEORY; QUANTUM-CHEMICAL METHODS;

EID: 84868089345     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301319v     Document Type: Article
Times cited : (214)

References (48)
  • 1
    • 36149012221 scopus 로고
    • Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects
    • Löwdin, P.-O. Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects Phys. Rev. 1955, 97, 1509-1520
    • (1955) Phys. Rev. , vol.97 , pp. 1509-1520
    • Löwdin, P.-O.1
  • 2
    • 0006639020 scopus 로고
    • Many-Electron Theory of Atoms and Molecules. III. Effect of Correlation on Orbitals
    • Sinanolu, O.; Tuan, D. F. Many-Electron Theory of Atoms and Molecules. III. Effect of Correlation on Orbitals J. Chem. Phys. 1963, 38, 1740-1748
    • (1963) J. Chem. Phys. , vol.38 , pp. 1740-1748
    • Sinanolu, O.1    Tuan, D.F.2
  • 3
    • 84962534251 scopus 로고
    • Applications of Post-Hartree-Fock Methods: A Tutorial
    • Bartlett, R. J.; Stanton, J. F. Applications of Post-Hartree-Fock Methods: A Tutorial Rev. Comput. Chem. 1994, 5, 65-169
    • (1994) Rev. Comput. Chem. , vol.5 , pp. 65-169
    • Bartlett, R.J.1    Stanton, J.F.2
  • 4
    • 33847389465 scopus 로고    scopus 로고
    • Coupled-Cluster Theory in Quantum Chemistry
    • Bartlett, R. J.; Musia, M. Coupled-Cluster Theory in Quantum Chemistry Rev. Mod. Phys. 2007, 79, 291-350
    • (2007) Rev. Mod. Phys. , vol.79 , pp. 291-350
    • Bartlett, R.J.1    Musia, M.2
  • 6
    • 84990713479 scopus 로고
    • A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods
    • Lee, T. J.; Taylor, P. R. A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods Int. J. Quantum Chem. 1989, 23, 199-207
    • (1989) Int. J. Quantum Chem. , vol.23 , pp. 199-207
    • Lee, T.J.1    Taylor, P.R.2
  • 9
    • 0001203828 scopus 로고    scopus 로고
    • New Diagnostics for Coupled-Cluster and Møller-Plesset Perturbation Theory
    • Janssen, C. L.; Nielsen, I. M. B. New Diagnostics for Coupled-Cluster and Møller-Plesset Perturbation Theory Chem. Phys. Lett. 1998, 290, 423-430
    • (1998) Chem. Phys. Lett. , vol.290 , pp. 423-430
    • Janssen, C.L.1    Nielsen, I.M.B.2
  • 10
    • 84857066997 scopus 로고    scopus 로고
    • Multireference Character for 3d Transition-Metal-Containing Molecules
    • Jiang, W.; DeYonker, N. J.; Wilson, A. K. Multireference Character for 3d Transition-Metal-Containing Molecules J. Chem. Theory Comput. 2012, 8, 460-468
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 460-468
    • Jiang, W.1    Deyonker, N.J.2    Wilson, A.K.3
  • 13
    • 0013180599 scopus 로고    scopus 로고
    • Double-Substitution-Based Diagnostics for Coupled-Cluster and Møller-Plesset Perturbation Theory
    • Nielsen, I. M. B.; Janssen, C. L. Double-Substitution-Based Diagnostics for Coupled-Cluster and Møller-Plesset Perturbation Theory Chem. Phys. Lett. 1999, 310, 568-576
    • (1999) Chem. Phys. Lett. , vol.310 , pp. 568-576
    • Nielsen, I.M.B.1    Janssen, C.L.2
  • 15
    • 0037472085 scopus 로고    scopus 로고
    • Comparison of the T1 and D1 Diagnostics for Electronic Structure Theory: A New Definition for the Open-Shell D1 Diagnostic
    • Lee, T. J. Comparison of the T1 and D1 Diagnostics for Electronic Structure Theory: A New Definition for the Open-Shell D1 Diagnostic Chem. Phys. Lett. 2003, 372, 362-367
    • (2003) Chem. Phys. Lett. , vol.372 , pp. 362-367
    • Lee, T.J.1
  • 16
    • 0036013604 scopus 로고    scopus 로고
    • The Role of Relative Entropy in Quantum Information Theory
    • Vedral, V. The Role of Relative Entropy in Quantum Information Theory Rev. Mod. Phys. 2002, 74, 197-233
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 197-233
    • Vedral, V.1
  • 17
    • 84981632131 scopus 로고
    • Correlation Strength and Information Entropy
    • Ziesche, P. Correlation Strength and Information Entropy Int. J. Quantum Chem. 1995, 56, 363-369
    • (1995) Int. J. Quantum Chem. , vol.56 , pp. 363-369
    • Ziesche, P.1
  • 18
    • 17644400156 scopus 로고    scopus 로고
    • Irreducible Charge Density Matrices for Analysis of Many-Electron Wave Functions
    • Luzanov, A. V.; Prezhdo, O. V. Irreducible Charge Density Matrices for Analysis of Many-Electron Wave Functions Int. J. Quantum Chem. 2005, 102, 582-601
    • (2005) Int. J. Quantum Chem. , vol.102 , pp. 582-601
    • Luzanov, A.V.1    Prezhdo, O.V.2
  • 19
    • 33750731267 scopus 로고    scopus 로고
    • The Cumulant Two-Particle Reduced Density Matrix as a Measure of Electron Correlation and Entanglement
    • Juhász, T.; Mazziotti, D. A. The Cumulant Two-Particle Reduced Density Matrix as a Measure of Electron Correlation and Entanglement J. Chem. Phys. 2006, 125, 174105
    • (2006) J. Chem. Phys. , vol.125 , pp. 174105
    • Juhász, T.1    Mazziotti, D.A.2
  • 20
    • 38849181102 scopus 로고    scopus 로고
    • High-Order Entropy Measures and Spin-Free Quantum Entanglement for Molecular Problems
    • Luzanov, A. V.; Prezhdo, O. High-Order Entropy Measures and Spin-Free Quantum Entanglement for Molecular Problems Mol. Phys. 2007, 105, 2879-2891
    • (2007) Mol. Phys. , vol.105 , pp. 2879-2891
    • Luzanov, A.V.1    Prezhdo, O.2
  • 21
    • 78149363124 scopus 로고    scopus 로고
    • Strong Electron Correlation in the Decomposition Reaction of Dioxetanone with Implications for Firefly Bioluminescence
    • Greenman, L.; Mazziotti, D. A. Strong Electron Correlation in the Decomposition Reaction of Dioxetanone with Implications for Firefly Bioluminescence J. Chem. Phys. 2010, 133, 164110
    • (2010) J. Chem. Phys. , vol.133 , pp. 164110
    • Greenman, L.1    Mazziotti, D.A.2
  • 22
    • 77958089466 scopus 로고    scopus 로고
    • On the Measure of Electron Correlation and Entanglement in Quantum Chemistry Based on the Cumulant of the Second-Order Reduced Density Matrix
    • Alcoba, D. R.; Bochicchio, R. C.; Lain, L.; Torre, A. On the Measure of Electron Correlation and Entanglement in Quantum Chemistry Based on the Cumulant of the Second-Order Reduced Density Matrix J. Chem. Phys. 2010, 133, 144104
    • (2010) J. Chem. Phys. , vol.133 , pp. 144104
    • Alcoba, D.R.1    Bochicchio, R.C.2    Lain, L.3    Torre, A.4
  • 23
    • 79958159874 scopus 로고    scopus 로고
    • Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size
    • Pelzer, K.; Greenman, L.; Gidofalvi, G.; Mazziotti, D. A. Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size J. Phys. Chem. A 2011, 115, 5632-40
    • (2011) J. Phys. Chem. A , vol.115 , pp. 5632-5640
    • Pelzer, K.1    Greenman, L.2    Gidofalvi, G.3    Mazziotti, D.A.4
  • 24
    • 27844541376 scopus 로고    scopus 로고
    • New Indices for Describing the Multi-configurational Nature of the Coupled Cluster Wave Function
    • Ivanov, V. V.; Lyakh, D. I.; Adamowicz, L. New Indices for Describing the Multi-configurational Nature of the Coupled Cluster Wave Function Mol. Phys. 2005, 103, 2131-2139
    • (2005) Mol. Phys. , vol.103 , pp. 2131-2139
    • Ivanov, V.V.1    Lyakh, D.I.2    Adamowicz, L.3
  • 25
    • 0000327915 scopus 로고
    • Distribution of Odd Electrons in Ground-State Molecules
    • Takatsuka, K.; Fueno, T.; Yamaguchi, K. Distribution of Odd Electrons in Ground-State Molecules Theoret. Chim. Acta 1978, 183, 175-183
    • (1978) Theoret. Chim. Acta , vol.183 , pp. 175-183
    • Takatsuka, K.1    Fueno, T.2    Yamaguchi, K.3
  • 26
    • 0000640204 scopus 로고    scopus 로고
    • Distribution of Effectively Unpaired Electrons
    • Staroverov, V. N.; Davidson, E. R. Distribution of Effectively Unpaired Electrons Chem. Phys. Lett. 2000, 330, 161-168
    • (2000) Chem. Phys. Lett. , vol.330 , pp. 161-168
    • Staroverov, V.N.1    Davidson, E.R.2
  • 27
    • 0142106438 scopus 로고    scopus 로고
    • Comment on 'Characterizing Unpaired Electrons from One-Particle Density Matrix [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
    • Bochicchio, R.; Torre, A.; Lain, L. Comment on 'Characterizing Unpaired Electrons from One-Particle Density Matrix [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511] Chem. Phys. Lett. 2003, 380, 486-487
    • (2003) Chem. Phys. Lett. , vol.380 , pp. 486-487
    • Bochicchio, R.1    Torre, A.2    Lain, L.3
  • 28
    • 9944241665 scopus 로고    scopus 로고
    • Reply to Comment on 'Characterizing Unpaired Electrons from the One-Particle Density Matrix
    • Head-Gordon, M. Reply to Comment on 'Characterizing Unpaired Electrons from the One-Particle Density Matrix Chem. Phys. Lett. 2003, 380, 488-489
    • (2003) Chem. Phys. Lett. , vol.380 , pp. 488-489
    • Head-Gordon, M.1
  • 29
    • 35148825478 scopus 로고    scopus 로고
    • The Radical Character of the Acenes: A Density Matrix Renormalization Group Study
    • Hachmann, J.; Dorando, J. J.; Avilés, M.; Chan, G. K.-L. The Radical Character of the Acenes: A Density Matrix Renormalization Group Study J. Chem. Phys. 2007, 127, 134309
    • (2007) J. Chem. Phys. , vol.127 , pp. 134309
    • Hachmann, J.1    Dorando, J.J.2    Avilés, M.3    Chan, G.K.-L.4
  • 30
    • 37549000984 scopus 로고    scopus 로고
    • Fehske, H. Schneider, R. Weisse, A. Lect. Notes Phys. Springer: Berlin/Heidelerg
    • Legeza, O.; Noack, R.; Sólyom, J.; Tincani, L. In Computational Many-Particle Physics; Fehske, H.; Schneider, R.; Weisse, A., Eds.; Lect. Notes Phys.; Springer: Berlin/Heidelerg, 2008; Vol. 739, pp 653-664.
    • (2008) Computational Many-Particle Physics , vol.739 , pp. 653-664
    • Legeza, O.1    Noack, R.2    Sólyom, J.3    Tincani, L.4
  • 31
    • 77953311057 scopus 로고    scopus 로고
    • The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
    • Marti, K. H.; Reiher, M. The Density Matrix Renormalization Group Algorithm in Quantum Chemistry Z. Phys. Chem. 2010, 224, 583-599
    • (2010) Z. Phys. Chem. , vol.224 , pp. 583-599
    • Marti, K.H.1    Reiher, M.2
  • 32
    • 79953760908 scopus 로고    scopus 로고
    • The Density Matrix Renormalization Group in Quantum Chemistry
    • Chan, G. K.-L.; Sharma, S. The Density Matrix Renormalization Group in Quantum Chemistry Annu. Rev. Phys. Chem. 2011, 62, 465-481
    • (2011) Annu. Rev. Phys. Chem. , vol.62 , pp. 465-481
    • Chan, G.K.-L.1    Sharma, S.2
  • 33
    • 3442895828 scopus 로고
    • Density Matrix Formulation for Quantum Renormalization Groups
    • White, S. R. Density Matrix Formulation for Quantum Renormalization Groups Phys. Rev. Lett. 1992, 69, 2863-2866
    • (1992) Phys. Rev. Lett. , vol.69 , pp. 2863-2866
    • White, S.R.1
  • 34
    • 38049174832 scopus 로고    scopus 로고
    • Density Matrix Renormalization Group Calculations on Relative Energies of Transition Metal Complexes and Clusters
    • Marti, K. H.; Malkin Ondìk, I.; Moritz, G.; Reiher, M. Density Matrix Renormalization Group Calculations on Relative Energies of Transition Metal Complexes and Clusters J. Chem. Phys. 2008, 128, 014104
    • (2008) J. Chem. Phys. , vol.128 , pp. 014104
    • Marti, K.H.1    Malkin Ondìk, I.2    Moritz, G.3    Reiher, M.4
  • 36
    • 79959401884 scopus 로고    scopus 로고
    • Construction of CASCI-Type Wave Functions for Very Large Active Spaces
    • Boguslawski, K.; Marti, K. H.; Reiher, M. Construction of CASCI-Type Wave Functions for Very Large Active Spaces J. Chem. Phys. 2011, 134, 224101
    • (2011) J. Chem. Phys. , vol.134 , pp. 224101
    • Boguslawski, K.1    Marti, K.H.2    Reiher, M.3
  • 37
    • 78651459695 scopus 로고    scopus 로고
    • Quantum-Information Analysis of Electronic States of Different Molecular Structures
    • Barcza, G.; Legeza, O.; Marti, K. H.; Reiher, M. Quantum-Information Analysis of Electronic States of Different Molecular Structures Phys. Rev. A 2011, 83, 012508
    • (2011) Phys. Rev. A , vol.83 , pp. 012508
    • Barcza, G.1    Legeza, O.2    Marti, K.H.3    Reiher, M.4
  • 38
    • 7044265124 scopus 로고    scopus 로고
    • Optimizing the Density-Matrix Renormalization Group Method Using Quantum Information Entropy
    • Legeza, O.; Sólyom, J. Optimizing the Density-Matrix Renormalization Group Method Using Quantum Information Entropy Phys. Rev. B 2003, 68, 195116
    • (2003) Phys. Rev. B , vol.68 , pp. 195116
    • Legeza, O.1    Sólyom, J.2
  • 39
    • 42749104797 scopus 로고    scopus 로고
    • Quantum Data Compression, Quantum Information Generation, and the Density-Matrix Renormalization-Group Method
    • Legeza, O.; Sólyom, J. Quantum Data Compression, Quantum Information Generation, and the Density-Matrix Renormalization-Group Method Phys. Rev. B 2004, 70, 205118
    • (2004) Phys. Rev. B , vol.70 , pp. 205118
    • Legeza, O.1    Sólyom, J.2
  • 40
    • 33646033469 scopus 로고    scopus 로고
    • Measuring Orbital Interaction Using Quantum Information Theory
    • Rissler, J.; Noack, R. M.; White, S. R. Measuring Orbital Interaction Using Quantum Information Theory Chem. Phys. 2006, 323, 519-531
    • (2006) Chem. Phys. , vol.323 , pp. 519-531
    • Rissler, J.1    Noack, R.M.2    White, S.R.3
  • 41
    • 80052811416 scopus 로고    scopus 로고
    • Can DFT Accurately Predict Spin Densities? Analysis of Descrepencies in Iron Nitrosyl Complexes?
    • Boguslawski, K.; Jacob, C. R.; Reiher, M. Can DFT Accurately Predict Spin Densities? Analysis of Descrepencies in Iron Nitrosyl Complexes? J. Chem. Theory Comput. 2011, 7, 2740-2752
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 2740-2752
    • Boguslawski, K.1    Jacob, C.R.2    Reiher, M.3
  • 43
    • 36448998619 scopus 로고
    • Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function
    • Andersson, K.; Malmqvist, P.-A.; Roos, B. O. Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function J. Chem. Phys. 1992, 96, 1218-1226
    • (1992) J. Chem. Phys. , vol.96 , pp. 1218-1226
    • Andersson, K.1    Malmqvist, P.-A.2    Roos, B.O.3
  • 46
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen
    • Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning Jr., T.H.1
  • 47
    • 24144464461 scopus 로고    scopus 로고
    • Systematically Convergent Basis Sets for Transition Metals. I. All-Electron Correlation Consistent Basis Sets for the 3d Elements Sc-Zn
    • Balabanov, N. B.; Peterson, K. A. Systematically Convergent Basis Sets for Transition Metals. I. All-Electron Correlation Consistent Basis Sets for the 3d Elements Sc-Zn J. Chem. Phys. 2005, 123, 064107
    • (2005) J. Chem. Phys. , vol.123 , pp. 064107
    • Balabanov, N.B.1    Peterson, K.A.2
  • 48
    • 0037882094 scopus 로고    scopus 로고
    • Controlling the Accuracy of the Density-Matrix Renormalization-Group Method: The Dynamical Block State Selection Approach
    • Legeza, O.; Röder, J.; Hess, B. A. Controlling the Accuracy of the Density-Matrix Renormalization-Group Method: The Dynamical Block State Selection Approach Phys. Rev. B 2003, 67, 125114
    • (2003) Phys. Rev. B , vol.67 , pp. 125114
    • Legeza, O.1    Röder, J.2    Hess, B.A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.