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

  • ID: 2175951
  • Book
  • 600 Pages
  • John Wiley and Sons Ltd
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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.
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Part I.

CHAPTER 1: N–REPRESENTABILITY (A. John Coleman).

CHAPTER 2: HISTORICAL INTRODUCTION (Mitja Rosina).

Part II.

CHAPTER 3: VARIATIONAL TWO–ELECTRON REDUCED–DENSITY–MATRIX THEORY (David A. Mazziotti).

CHAPTER 4: THE LOWER BOUND METHOD FOR DENSITY MATRICES AND SEMIDEFINITE PROGRAMMING (Robert M. Erdahl).

CHAPTER 5: THE T1 AND T2 REPRESENTABILITY CONDITIONS (Bastiaan J. Braams, Jerome K. Percus, and Zhengji Zhao).

CHAPTER 6: SEMIDEFINITE PROGRAMMING: FORMULATIONS AND PRIMAL DUAL INTERIOR–POINT METHODS (Mituhiro Fukuda, Maho Nakata, and Makoto Yamashita).

Part III.

CHAPTER 7: THEORY AND METHODOLOGY OF THE CONTRACTED SCHRO¨ DINGER EQUATION (By C. Valdemoro)

CHAPTER 8: CONTRACTED SCHRO¨ DINGER EQUATION (By David A. Mazziotti).

CHAPTER 9: PURIFICATION OF CORRELATED REDUCED DENSITY MATRICES: REVIEW AND APPLICATIONS (By D. R. Alcoba).

CHAPTER 10: CUMULANTS, EXTENSIVITY, AND THE CONNECTED FORMULATION OF THE CONTRACTED SCHRO¨ DINGER EQUATION (By John M. Herbert and John E. Harriman).

CHAPTER 11: GENERALIZED NORMAL ORDERING, IRREDUCIBLE BRILLOUIN CONDITIONS, AND CONTRACTED SCHRO¨ DINGER EQUATIONS (By Werner Kutzelnigg and Debashis Mukherjee).

CHAPTER 12: ANTI–HERMITIAN FORMULATION OF THE CONTRACTED SCHRO¨ DINGER THEORY (By David A. Mazziotti).

CHAPTER 13: CANONICAL TRANSFORMATION THEORY FOR DYNAMIC CORRELATIONS IN MULTIREFERENCE PROBLEMS (By Garnet Kin–Lic Chan and Takeshi Yanai).

Part IV.

CHAPTER 14: NATURAL ORBITAL FUNCTIONAL THEORY (By Mario Piris).

CHAPTER 15: GEMINAL FUNCTIONAL THEORY (By B. C. Rinderspacher).

CHAPTER 16: LINEAR INEQUALITIES FOR DIAGONAL ELEMENTS OF DENSITY MATRICES (By Paul W. Ayers and Ernest R. Davidson).

Part V.

CHAPTER 17: PARAMETERIZATION OF THE 2–RDM (A. John Coleman).

CHAPTER 18: ENTANGLEMENT, ELECTRON CORRELATION, AND DENSITY MATRICES (By Sabre Kais).

AUTHOR INDEX.

SUBJECT INDEX.

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David A. Mazziotti
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