Jerzy Cioslowski – författare
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3 produkter
3 produkter
1 068 kr
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Reduced density matrices, upon their initial introduction, promised great simplifications of quantum-chemical approaches. Although they did not immediately meet the high expectations held of them, recent work has placed them at the center of new electron correlation functions. This text presents the developments that are giving new importance to reduced density matrices. The volume stresses not only their applications, but also the relevance of many-electron densities. Leading experts in the field have put together a book which 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. The book should be of interest to quantum and theoretical chemists, solid state theorists, chemical physicists and physical chemists, and finally mathematical, statistical, and computational chemists. In addition to being a valuable resource for researchers, the book should be suitable as a textbook in special topic courses at the advanced graduate level.
Del 22 - Understanding Chemical Reactivity
Quantum-Mechanical Prediction of Thermochemical Data
Häftad, Engelska, 2002
856 kr
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The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of applicability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semi-empirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in study of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it dificult for a scientist not well-versed in the language of quantum theory to identify the method most adequate for his research needs. In this book, the experts who have developed and tested many of the currently used electronic structure procedures present an authoritative overview of the tools for the computation of thermochemical properties of atoms and molecules.
1 068 kr
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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.