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Many-Electron Densities and Reduced Density Matrices (Mathematical and Computational Chemistry) - Tapa blanda

 
9781461368908: Many-Electron Densities and Reduced Density Matrices (Mathematical and Computational Chemistry)
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Reseña del editor:
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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When initially introduced, the reduced density matrices (RDMs) held the promise of greatly simplifying electronic structure calculations. Although these expectations were not met immediately, recent work has placed RDMs at the center of new approaches to the electron correlation problem. Many-Electron Densities and Reduced Density Matrices presents these exciting new developments that underscore both the relevance and practical applications of RDMs. This volume, put together by leading experts in the field, covers topics ranging from fundamental theorems describing mathematical structures of many-electron densities and reduced density matrices to new electronic structure methods that open an avenue to highly accurate atomic and molecular simulations. Many-Electron Densities and Reduced Density Matrices will be useful primarily to quantum and theoretical chemists, and solid state theorists, but also to physical, mathematical, and computational chemists. In addition to being a valuable resource for researchers, Many-Electron Densities and Reduced Density Matrices will find a place as a textbook in special topic courses at the advanced graduate level.

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  • EditorialSpringer
  • Año de publicación2000
  • ISBN 10 1461368901
  • ISBN 13 9781461368908
  • EncuadernaciónTapa blanda
  • Número de páginas320
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9780306464546: Many-Electron Densities and Reduced Density Matrices: 01 (Mathematical and Computational Chemistry)

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ISBN 10:  ISBN 13:  9780306464546
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    Springer, 2011
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Descripción Taschenbuch. Condición: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -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. 320 pp. Englisch. Nº de ref. del artículo: 9781461368908

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Descripción Taschenbuch. Condición: Neu. Druck auf Anfrage Neuware - Printed after ordering - 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. Nº de ref. del artículo: 9781461368908

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