Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules, Volume 134

ISBN-13: 9780471790563 / Angielski / Twarda / 2007 / 600 str.

David A. Mazziotti

Opis

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.

Spis treści

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.

O autorze

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.