Advances in Chemical Physics, Reduced-Density-Matrix by David A. Mazziotti

By David A. Mazziotti

An up to date account of this state-of-the-art learn in a constant and comprehensible framework, of specific curiosity to specialists in different parts of digital constitution and/or quantum many-body thought. it is going to serve both good as a self-contained advisor to studying approximately decreased density matrices both via self-study or in a lecture room in addition to a useful source for figuring out the serious developments within the box.

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

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Erdahl and V. H. ), Reidel, Dordrecht, 1987, p. 231. 16. M. Rosina, Some theorems on uniqueness and reconstruction of higher-order density matrices, in Many-Electron Densities and Reduced Density Matrices (J. ), Kluwer Academic/ Plenum Publishers, New York, 2000, pp. 19–32. 17. M. V. Mihailovic´ and M. Rosina, The variational approach to the density matrix for light nuclei. Nucl. Phys. A237, 221–228 (1975). 18. M. V. Mihailovic´ and M. Rosina, The particle–hole states in some light nuclei calculated with the two-body density matrix of the ground state.

Phys. 20, 1366– 1374 (1979). PART II CHAPTER 3 VARIATIONAL TWO-ELECTRON REDUCED-DENSITY-MATRIX THEORY DAVID A. MAZZIOTTI Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL 60637 USA CONTENTS I. Introduction II. Theory A. Energy as a 2-RDM functional B. 2-Positivity conditions C. 3-Positivity conditions D. Partial 3-positivity conditions 1. Lifting conditions 2. T1 =T2 conditions E. Convex set of two-particle reduced Hamiltonian matrices 1. Convex Set of N-representable 2-RDMs 2.

16, 868–874 (1975). 22. M. Rosina and C. Garrod, The variational calculation of reduced density matrices. J. Computational Phys. 18, 300–310 (1975). 23. M. Rosina, Direct variational calculation of the two-body density matrix, in The Nuclear ManyBody Problem (Proceedings of the Symposium on Present Status and Novel Developments in the Nuclear Many-Body Problem, Rome 1972, (F. Calogero and C. ), Editrice Compositori, Bologna, 1973. 24. M. Rosina, Lower bounds to ground state energy obtained by variational calculation of density matrices, in Sur des Re´cents Developpements en Physique Nucle´aire The´orique (E.

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