Advances in Chemical Physics, Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules (Volume 134)

David A. Mazziotti0471790567, 9780471790563, 9780470106594

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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Table of contents :
REDUCED-DENSITY-MATRIX MECHANICS: WITH APPLICATION TO MANY-ELECTRON ATOMS AND MOLECULES A SPECIAL VOLUME OF ADVANCES IN CHEMICAL PHYSICS VOLUME 134……Page 4
CONTRIBUTORS TO VOLUME 134……Page 8
PREFACE……Page 10
INTRODUCTION……Page 14
CONTENTS……Page 22
Part I……Page 24
CHAPTER 1 N-REPRESENTABILITY……Page 26
CHAPTER 2 HISTORICAL INTRODUCTION……Page 34
Part II……Page 42
CHAPTER 3 VARIATIONAL TWO-ELECTRON REDUCED-DENSITY-MATRIX THEORY……Page 44
CHAPTER 4 THE LOWER BOUND METHOD FOR DENSITY MATRICES AND SEMIDEFINITE PROGRAMMING……Page 84
CHAPTER 5 THE T1 AND T2 REPRESENTABILITY CONDITIONS……Page 116
CHAPTER 6 SEMIDEFINITE PROGRAMMING: FORMULATIONS AND PRIMAL–DUAL INTERIOR-POINT METHODS……Page 126
Part III……Page 142
CHAPTER 7 THEORY AND METHODOLOGY OF THE CONTRACTED SCHRÖDINGER EQUATION……Page 144
CHAPTER 8 CONTRACTED SCHRÖDINGER EQUATION……Page 188
CHAPTER 9 PURIFICATION OF CORRELATED REDUCED DENSITY MATRICES: REVIEW AND APPLICATIONS……Page 228
CHAPTER 10 CUMULANTS, EXTENSIVITY, AND THE CONNECTED FORMULATION OF THE CONTRACTED SCHRÖDINGER EQUATION……Page 284
CHAPTER 11 GENERALIZED NORMAL ORDERING, IRREDUCIBLE BRILLOUIN CONDITIONS, AND CONTRACTED SCHRÖDINGER EQUATIONS……Page 316
CHAPTER 12 ANTI-HERMITIAN FORMULATION OF THE CONTRACTED SCHRÖDINGER THEORY……Page 354
CHAPTER 13 CANONICAL TRANSFORMATION THEORY FOR DYNAMIC CORRELATIONS IN MULTIREFERENCE PROBLEMS……Page 366
Part IV……Page 408
CHAPTER 14 NATURAL ORBITAL FUNCTIONAL THEORY……Page 410
CHAPTER 15 GEMINAL FUNCTIONAL THEORY……Page 452
CHAPTER 16 LINEAR INEQUALITIES FOR DIAGONAL ELEMENTS OF DENSITY MATRICES……Page 466
Part V……Page 508
CHAPTER 17 PARAMETERIZATION OF THE 2-RDM……Page 510
CHAPTER 18 ENTANGLEMENT, ELECTRON CORRELATION, AND DENSITY MATRICES……Page 516
AUTHOR INDEX……Page 560
SUBJECT INDEX……Page 574