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Reduced Density Matrices in Quantum Chemistry

2012-12-02 Science
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Release : 2012-12-02
Genre : Science
Kind : eBook
Book Rating : 022/5 ( reviews)

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Book Synopsis Reduced Density Matrices in Quantum Chemistry by : Ernest Davidson

Download or read book Reduced Density Matrices in Quantum Chemistry written by Ernest Davidson. This book was released on 2012-12-02. Available in PDF, EPUB and Kindle. Book excerpt: Reduced Density Matrices in Quantum Chemistry is from a special topics course of the author to graduate students at the Ohio State University. The focus of the book is on the structure of the density matrix as reference to the electronic structure of atoms and molecules. Chapters 1 and 2 discuss and differentiate in detail the ensemble density matrix and reduced density matrices. Ensemble density matrix is discussed in the context of different states, while the energy expressions of reduced density matrices are highlighted together with some examples. Chapter 3 accordingly follows through with a description of the properties of reduced density matrices. The succeeding chapters focus on the first-order and second-order reduced density matrices in terms of their analytic and physical properties. The final chapter discusses and interprets the two-body density matrix. The book is intended for graduate students and researchers in the study of quantum chemistry.

Reduced Density Matrices in Quantum Chemistry

1976-01-01 Density matrices
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Release : 1976-01-01
Genre : Density matrices
Kind : eBook
Book Rating : 509/5 ( reviews)

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Book Synopsis Reduced Density Matrices in Quantum Chemistry by : Ernest R. Davidson

Download or read book Reduced Density Matrices in Quantum Chemistry written by Ernest R. Davidson. This book was released on 1976-01-01. Available in PDF, EPUB and Kindle. Book excerpt:

Reduced-Density-Matrix Mechanics

2007-04-06 Science
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Release : 2007-04-06
Genre : Science
Kind : eBook
Book Rating : 59X/5 ( reviews)

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Book Synopsis Reduced-Density-Matrix Mechanics by : David A. Mazziotti

Download or read book Reduced-Density-Matrix Mechanics written by David A. Mazziotti. This book was released on 2007-04-06. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Reduced Density Matrices

2000-04-14 Science
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Release : 2000-04-14
Genre : Science
Kind : eBook
Book Rating : 480/5 ( reviews)

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Book Synopsis Reduced Density Matrices by : A.J. Coleman

Download or read book Reduced Density Matrices written by A.J. Coleman. This book was released on 2000-04-14. Available in PDF, EPUB and Kindle. Book excerpt: The authors demonstrate that the essential information about order in, and energy levels of physical systems is encapsulated in the second order reduced density matrix. They have discovered an algorithm to obtain a reasonable accurate expression for the 2-matrix of an N-particle state to make nearly all properties of matter which are of interest to chemists and physicists accessible.

Many-Electron Densities and Reduced Density Matrices

2000-09-30 Science
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Release : 2000-09-30
Genre : Science
Kind : eBook
Book Rating : 546/5 ( reviews)

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Book Synopsis Many-Electron Densities and Reduced Density Matrices by : Jerzy Cioslowski

Download or read book Many-Electron Densities and Reduced Density Matrices written by Jerzy Cioslowski. This book was released on 2000-09-30. Available in PDF, EPUB and Kindle. Book excerpt: Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry.

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