The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State, N.I. Gidopoulos; Stephen Wilson

Автор: Parr, Robert G.;Yang Weitao
Название: Density-functional Theory of Atoms and Molecules
ISBN: 0195092767 ISBN-13(EAN): 9780195092769
Издательство: Oxford Academ
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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.

Автор: Eugene S. Kryachko; Eduardo V. Lude?a
Название: Energy Density Functional Theory of Many-Electron Systems
ISBN: 0792306414 ISBN-13(EAN): 9780792306412
Издательство: Springer
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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
Название: Quantal Density Functional Theory
ISBN: 3662498405 ISBN-13(EAN): 9783662498408
Издательство: Springer
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Описание: This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schr?dinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives of the traditional approach to electronic structure.

Автор: D.E. Ellis
Название: Density Functional Theory of Molecules, Clusters, and Solids
ISBN: 9401042187 ISBN-13(EAN): 9789401042185
Издательство: Springer
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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.

Автор: Eugene S. Kryachko; Eduardo V. Lude?a
Название: Energy Density Functional Theory of Many-Electron Systems
ISBN: 9401073813 ISBN-13(EAN): 9789401073813
Издательство: Springer
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Автор: Wesolowski Tomasz A.
Название: Recent Progress in Orbital-Free Density Functional Theory
ISBN: 9814436720 ISBN-13(EAN): 9789814436724
Издательство: World Scientific Publishing
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Описание: This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.