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



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Автор: Gidopoulos N.I., Wilson S.
Название:  The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State
Издательство: Springer
Классификация:
Прикладная математика
Физика плазмы
Химия
Физическая химия

ISBN: 1402017936
ISBN-13(EAN): 9781402017933
ISBN: 1-402-01793-6
ISBN-13(EAN): 978-1-402-01793-3
Обложка/Формат: Hardback
Страницы: 244
Вес: 0.526 кг.
Дата издания: 2004
Серия: Progress in Theoretical Chemistry and Physics
Язык: ENG
Иллюстрации: 41 black & white illustrations, biography
Размер: 24.59 x 16.76 x 1.52 cm
Читательская аудитория: Professional & vocational
Ссылка на Издательство: Link
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Поставляется из: Германии
Описание: This volume records the proceedings of a Forum attended by many leading researchers working in the field of Electron Density, Density Matrix and Density Functional Theory held at the Coseners House, Abingdon-on-Thames, Oxfordshire, UK in early summer 2002. It has long been recognized that All the necessary information required for the energy and for calculating the properties of molecules is embodied in the first- and second-order density matrices. The wave function contains much more information than is required to yield the energy or other property. But the density matrices must correspond to some physically acceptable wave function. Coleman, one of the distinguished participants in the Forum, has dubbed this Coulsons challenge. His paper describing recent work on the N-representability problem is included in this volume. McWeeny discusses some unsolved problems in density matrix theory and density functional theory; and Bader discusses the use of the electron density in explaining the structure and properties of atoms and molecules. Density Functional Theory is widely used in studies of molecular and solid state systems. Yet the theoretical apparatus for this approach remains under active development. Theophilou describes a new formulation of density functional theory. Gross and his coworkers present a time-dependent theory for molecules in strong laser pulses. Nagy considers pair density functional theory, while Ludena and his colleagues examine functional N-representability in density matrix and density functional theory. The meeting concluded with a Forum, ably chaired by B.T. Sutcliffe, in which the latest research and results were discussed. A record of this Forum is included in this volume. This book will be of value to researchers and research students in theoretical chemistry and theoretical physics whose work involves the theoretical study of atoms, molecules and the solid state. It will be of interest to quantum chemists and solid state physicists, to materials scientists and applied mathematicians.
Дополнительное описание: Формат: 240x160
Круг читателей: Researchers, scientists
Ключевые слова:
Язык: eng
Оглавление: Preface. Contributing Authors. Part I: The Workshop. The fundamental of electron density, density matrix and density functional theory for atoms, molecules and the solid state; B.T. Sutcliffe. The Programme. Abstracts of Talks and Posters. List of Participants. Part II: The Proceedings. The Keldysh formalism applied to time-dependent current-density-functional theory; R. van Leeuwen. Towards time-dependent density-functional theory for molecules in strong laser pulses; T. Kreibich, N.I. Gidopoulos, R. van Leeuwen, E.K.U. Gross. Pair density functional theory; ГЃ. Nagy. The Kummer variety for N-particles; A.J. Coleman. Some unresolved problems in density matrix theory and density-functional theory; R. McWeeny. The new formulation of the density-functional theory, the limitation of accuracy of the Kohn-Sham potential and its expression in terms of the external potential; A.K. Theophilou. Functional N-representability in density matrix and density-functional theory; E.V. LudeГ±a, V.V. Karasiev, P. Nieto. Density-functional theory for the Hubbard model; K. Capelle, N.A. Lima, M.F. Silva, L.N. Oliveira. Demonstrating the effectiveness of a nonlocal density functional description; P.P. Rushton, S.J. Clark. Incorporating the Virial field into the Hartree-Fock equations; R.F.W. Bader. Hohenberg-Kohn theorem and constrained search formulation for diagonal spin density-functional theory; N.I. Gidopoulos. Part III: the Forum. The Forum - Questions. The Forum - Discussions. A Glossary. A Selected Bibliography. Index.





Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Автор: Kaltsoyannis N., McGrady J.E.
Название: Principles and Applications of Density Functional Theory in Inorganic Chemistry I
ISBN: 3540218602 ISBN-13(EAN): 9783540218609
Издательство: Springer
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Цена: 29827 р.
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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State

Автор: N.I. Gidopoulos; Stephen Wilson
Название: The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State
ISBN: 9048165083 ISBN-13(EAN): 9789048165087
Издательство: Springer
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Цена: 24466 р.
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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.

Materials Modelling Using Density Functional Theory

Автор: Giustino Feliciano
Название: Materials Modelling Using Density Functional Theory
ISBN: 0199662444 ISBN-13(EAN): 9780199662449
Издательство: Oxford Academ
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Цена: 3017 р.
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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.

Density-functional Theory of Atoms and Molecules

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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Цена: 15612 р.
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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.

Advances in Chemical Physics, Volume 134, Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules

Автор: Mazziotti
Название: Advances in Chemical Physics, Volume 134, Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules
ISBN: 0471790567 ISBN-13(EAN): 9780471790563
Издательство: Wiley
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Цена: 22154 р.
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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.

Marques (Eds), Fundamentals of Time-Dependent Density Functional Theory (Lecture Notes in Physics 837)

Название: Marques (Eds), Fundamentals of Time-Dependent Density Functional Theory (Lecture Notes in Physics 837)
ISBN: 3642235174 ISBN-13(EAN): 9783642235177
Издательство: Springer
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Цена: 8410 р.
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Описание: There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706:“This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007)  “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...]  In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

Density Functional Theory of Molecules, Clusters, and Solids

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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Цена: 17476 р.
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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.

Density Functional Theory of Molecules, Clusters, and Solids

Автор: D.E. Ellis
Название: Density Functional Theory of Molecules, Clusters, and Solids
ISBN: 0792330838 ISBN-13(EAN): 9780792330837
Издательство: Springer
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Цена: 17476 р.
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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.

Energy Density Functional Theory of Many-Electron Systems

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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Цена: 39321 р.
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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.

Energy Density Functional Theory of Many-Electron Systems

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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Цена: 39321 р.
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Quantal density functional theory

Автор: Sahni, Viraht
Название: Quantal density functional theory
ISBN: 3540922288 ISBN-13(EAN): 9783540922285
Издательство: Springer
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Цена: 13980 р.
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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.

Advances in Density Functional Theory,33

Автор: Per-Olov Lowden
Название: Advances in Density Functional Theory,33
ISBN: 0120348322 ISBN-13(EAN): 9780120348329
Издательство: Elsevier Science
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Цена: 18700 р.
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Описание: This volume presents a summary of density functional theory and its applications in chemistry from atomic physics to molecular dynamics.


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