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An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of electronic structure and/or quantum many-body theory. It will serve equally well as a self-contained guide to learning about reduced density matrices either through self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field.
An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of electronic structure and/or quantum many-body theory. It will serve equally well as a self-contained guide to learning about reduced density matrices either through self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field.
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Autorenporträt
David A. Mazziotti is Assistant Professor in the Department of Chemistry at the University of Chicago. His current research interests lie at the intersection of chemistry, physics, biology, and applied mathematics with special interest in advanced electronic structure and quantum control theory. Stuart Rice is Frank P. Hixon Distinguished Service Professor in the James Franck Institute and the Department of Chemistry at the University of Chicago.
Inhaltsangabe
Part I 1 Chapter 1 N-representability 3 By A. John Coleman Chapter 2 historical Introduction 11 By Mitja Rosina Part II 19 Chapter 3 variational Two-electron Reduced-density-matrix Theory 21 By David A. Mazziotti Chapter 4 the Lower Bound Method for Density Matrices And Semidefinite Programming 61 By Robert M. Erdahl Chapter 5 the T1 and T2 Representability Conditions 93 By Bastiaan J. Braams, Jerome K. Percus, and Zhengji Zhao Chapter 6 semidefinite Programming: Formulations and Primal-dual Interior-point Methods 103 By Mituhiro Fukuda, Maho Nakata, and Makoto Yamashita Part III 119 Chapter 7 theory and Methodology of the Contracted Schrödinger Equation 121 By C. Valdemoro Chapter 8 contracted Schrödinger Equation 165 By David A. Mazziotti Chapter 9 purification of Correlated Reduced Density Matrices: Review and Applications 205 By D. R. Alcoba Chapter 10 Cumulants, Extensivity, and the Connected Formulation of the Contracted Schrödinger Equation 261 By John M. Herbert and John E. Harriman Chapter 11 Generalized Normal Ordering, Irreducible Brillouin Conditions, and Contracted Schrödinger Equations 293 By Werner Kutzelnigg and Debashis Mukherjee Chapter 12 Anti-hermitian Formulation of the Contracted Schrödinger Theory 331 By David A. Mazziotti Chapter 13 Canonical Transformation Theory for Dynamic Correlations in Multireference Problems 343 By Garnet Kin-Lic Chan and Takeshi Yanai Part IV 385 Chapter 14 Natural Orbital Functional Theory 387 By Mario Piris Chapter 15 Geminal Functional Theory 429 By B. C. Rinderspacher Chapter 16 Linear Inequalities for Diagonal Elements Of Density Matrices 443 By Paul W. Ayers and Ernest R. Davidson Part V 485 Chapter 17 Parameterization of the 2-rdm 487 By A. John Coleman Chapter 18 Entanglement, Electron Correlation, And Density Matrices 493 By Sabre Kais Author Index 537 Subject Index 551
Part I 1 Chapter 1 N-representability 3 By A. John Coleman Chapter 2 historical Introduction 11 By Mitja Rosina Part II 19 Chapter 3 variational Two-electron Reduced-density-matrix Theory 21 By David A. Mazziotti Chapter 4 the Lower Bound Method for Density Matrices And Semidefinite Programming 61 By Robert M. Erdahl Chapter 5 the T1 and T2 Representability Conditions 93 By Bastiaan J. Braams, Jerome K. Percus, and Zhengji Zhao Chapter 6 semidefinite Programming: Formulations and Primal-dual Interior-point Methods 103 By Mituhiro Fukuda, Maho Nakata, and Makoto Yamashita Part III 119 Chapter 7 theory and Methodology of the Contracted Schrödinger Equation 121 By C. Valdemoro Chapter 8 contracted Schrödinger Equation 165 By David A. Mazziotti Chapter 9 purification of Correlated Reduced Density Matrices: Review and Applications 205 By D. R. Alcoba Chapter 10 Cumulants, Extensivity, and the Connected Formulation of the Contracted Schrödinger Equation 261 By John M. Herbert and John E. Harriman Chapter 11 Generalized Normal Ordering, Irreducible Brillouin Conditions, and Contracted Schrödinger Equations 293 By Werner Kutzelnigg and Debashis Mukherjee Chapter 12 Anti-hermitian Formulation of the Contracted Schrödinger Theory 331 By David A. Mazziotti Chapter 13 Canonical Transformation Theory for Dynamic Correlations in Multireference Problems 343 By Garnet Kin-Lic Chan and Takeshi Yanai Part IV 385 Chapter 14 Natural Orbital Functional Theory 387 By Mario Piris Chapter 15 Geminal Functional Theory 429 By B. C. Rinderspacher Chapter 16 Linear Inequalities for Diagonal Elements Of Density Matrices 443 By Paul W. Ayers and Ernest R. Davidson Part V 485 Chapter 17 Parameterization of the 2-rdm 487 By A. John Coleman Chapter 18 Entanglement, Electron Correlation, And Density Matrices 493 By Sabre Kais Author Index 537 Subject Index 551
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