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Lecture notes series, Institute For Mathematical Sciences

VARIATIONAL APPROACH TO ELECTRONIC STRUCTURE CALCULATIONS ON SECOND-ORDER REDUCED DENSITY MATRICES AND THE N-REPRESENTABILITY PROBLEM

Maho Nakata, Mituhiro Fukuda, Katsuki Fujisawa

Published Jun 19, 2013• 2 citations
Publisher
DOI
10.1142/9789814460156_0005

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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.