Описание: This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners` House, Abingdon-on-Thames, Oxon.
Описание: The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.
Автор: Parr, Robert G.;Yang Weitao Название: Density-functional Theory of Atoms and Molecules ISBN: 0195092767 ISBN-13(EAN): 9780195092769 Издательство: Oxford Academ Рейтинг: Цена: 15612 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.
Описание: This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. The book will provide an up-to-date overview of the frontiers in using two-electron reduced-density-matrix theory to compute the energies and properties of atoms and molecules without computing the many-electron wave function. The purpose of this book is to give the reader an up-to-date account of this cutting-edge research in a consistent and understandable framework. There is a need for a book that examines the key advancements from all of the experts in the field in a coherent framework. The book will be 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 ithrough self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field. The book has the potential to become the classic source for work in the field of two-electron reduced density matrices, so as this becomes a more mainstream topic, interest will grow.
Описание: Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties.
Описание: This volume covers the advances in density functional theory. It focuses on: determining adequate approximations for the problems of electronic correlations; how to transform these into computational algorithms; and applications to discover and predict properties of electronic systems.
Описание: I would like to present to a wide circle of the readers working in quantum chem- istry and solid-state physics, as, -ell as in other fields of many-body physics and its interfaces, this book deyoted to density functional theory written by my colleagues Eugene S. Kryachko and Eduardo Y. Ludena. Their ways to this theory are rather different although basically both of them are quantum chemical. Eugene S. Kryachko came to energy density functional theory from the theory of reduced density matrices, and Eduardo \'. Ludena dewloped earlier the concept of loges in quantum chemistry. Neyertheless, their earlier interests giw the possibility to consolidate and formulate energy density functional theory in a unified and consistent way, in my opinion. Raymond Daudel Paris ACKNOWLEDGMENTS The authors are indebted to Carl Almbladh, Victor Va. Antonchenko, John Avery, Richard F. W. Bader, Ulf \'on Barth, Jean-Louis Calais, A. John Coleman, Jens P. Dahl, Robert Donnelly, Harold Englisch, Robert 1\1. Erdahl, Oswaldo Goscinski, John E. Harriman, Gintas Kamuntavichius, Illja G. Kaplan, Jaime Keller, \'alentin Khart- siev, Toshikatsu Koga, Per-Olov Lo\ydin, T. Tung Nguyen-Dang, Ivan Zh. Petkov, Jerome K. Percus, l\lary Beth Ruskai, John R. Sabin, Zdenek Slanina, \'ladimir Shi- rokov, l\lario V. Stoitsov, Yoram Tal, and \Vaitao Yang, who in one way or another, either through their kind support, help, discussions or valuable comments created the human and intellectual background which made this book possible.
Автор: Sahni, Viraht Название: Quantal density functional theory ISBN: 3540922288 ISBN-13(EAN): 9783540922285 Издательство: Springer Рейтинг: Цена: 13980 р. Наличие на складе: Поставка под заказ.
Описание: Discusses approximation methods and applications of Quantal Density Functional Theory (QDFT), a local effective-potential-energy theory of electronic structure. This book describes approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT.
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