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A Chemist`s Guide to Density Functional Theory, 2nd Edition, Wolfram Koch


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Цена: 8360р.
Кол-во:
Наличие: Поставка под заказ.  Есть в наличии на складе поставщика.
Склад Англия: 132 шт.  Склад Америка: 109 шт.  
При оформлении заказа до: 22 ноя 2019
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Автор: Wolfram Koch
Название:  A Chemist`s Guide to Density Functional Theory, 2nd Edition   (Вольфрам Кох: Химия для стоматолога)
Издательство: Wiley
Классификация:
Дифферунциально и интегральное исчисление и математический анализ
Физическая химия

ISBN: 3527303723
ISBN-13(EAN): 9783527303724
ISBN: 3-527-30372-3
ISBN-13(EAN): 978-3-527-30372-4
Обложка/Формат: Paperback
Страницы: 313
Вес: 0.546 кг.
Дата издания: 30.07.2001
Язык: ENG
Издание: 2 rev ed
Иллюстрации: Ill.
Размер: 24.08 x 17.27 x 1.73 cm
Читательская аудитория: Professional & vocational
Ссылка на Издательство: Link
Рейтинг:
Поставляется из: Англии
Описание: Density functional theory (DFT) has become a major technique in quantum chemical calculations. In particular, its very good price/performance ratio has attracted a lot of attention to DFT. There is now an ever growing number of DFT applications in the computational chemistry literature.
Дополнительное описание: Кол-во стр.: 313
Формат: 242 x 172
Дата издания: 2001
Илюстрации: Illustrations
Вес: 620
Круг читателей: research, professional





      Старое издание

Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Автор: Kaltsoyannis N., McGrady J.E.
Название: Principles and Applications of Density Functional Theory in Inorganic Chemistry II
ISBN: 3540218610 ISBN-13(EAN): 9783540218616
Издательство: Springer
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Цена: 35437 р.
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Описание: with contributions by numerous experts

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
Рейтинг:
Цена: 29827 р.
Наличие на складе: Есть у поставщика Поставка под заказ.

Metallic Systems: A Quantum Chemist`s Perspective

Автор: Thomas C. Allison
Название: Metallic Systems: A Quantum Chemist`s Perspective
ISBN: 1420060775 ISBN-13(EAN): 9781420060775
Издательство: Taylor&Francis
Рейтинг:
Цена: 17243 р.
Наличие на складе: Невозможна поставка.

A Primer in Density Functional Theory

Автор: Fiolhais
Название: A Primer in Density Functional Theory
ISBN: 3540030832 ISBN-13(EAN): 9783540030836
Издательство: Springer
Рейтинг:
Цена: 6552 р.
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Описание: Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate stud nts or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

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 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.

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State

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
ISBN: 1402017936 ISBN-13(EAN): 9781402017933
Издательство: Springer
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Цена: 24466 р.
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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 "Coulson's 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.

Quantal Density Functional Theory

Автор: Sahni Viraht
Название: Quantal Density Functional Theory
ISBN: 3540408843 ISBN-13(EAN): 9783540408840
Издательство: Springer
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Цена: 11215 р.
Наличие на складе: Нет в наличии.

Описание: Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of the many-body electron correlations present in such a description, namely, those due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, and correlation-current-density effects. The book further describes SchrГ¶dinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT.

Density Functional Theory

Автор: Engel
Название: Density Functional Theory
ISBN: 3642140890 ISBN-13(EAN): 9783642140891
Издательство: Springer
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Цена: 9345 р.
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Описание: Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.

Time-Dependent Density-Functional Theory

Автор: Ullrich, Carsten A.
Название: Time-Dependent Density-Functional Theory
ISBN: 0199563020 ISBN-13(EAN): 9780199563029
Издательство: Oxford Academ
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Цена: 6141 р.
Наличие на складе: Поставка под заказ.

Описание: Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

Introduction to Symmetry and Group Theory for Chemists

Автор: Lesk Arthur M.
Название: Introduction to Symmetry and Group Theory for Chemists
ISBN: 140202150X ISBN-13(EAN): 9781402021503
Издательство: Springer
Рейтинг:
Цена: 10485 р.
Наличие на складе: Есть у поставщика Поставка под заказ.

Описание: This book presents to students of introductory physical chemistry the basic principles of symmetry and group theory, and their use in describing and predicting molecular structure and spectra. Symmetry is a crucial determinant of many chemical phenomena, and group theory is the grammar of the language of symmetry. In many cases, simple calculations suffice to explain why certain triatomic molecules are linear and others bent, or why certain transitions do not appear in molecular spectra. In this book, the aim is understanding the ideas, and skills in application of the principles, rather than mathematical rigour. The book is intended as a supplement for students who want to follow up an interest in and recognition of the importance of group theory, and who seek a short and mathematically relatively undemanding introduction. Exercises appearing throughout the text are integrated with the presentation to give readers confidence in their assimilation of the material.

Nuclear Fission and Cluster Radioactivity / An Energy-Density Functional Approach

Автор: Hooshyar M.A., Reichstein Irwin, Malik F. Bary
Название: Nuclear Fission and Cluster Radioactivity / An Energy-Density Functional Approach
ISBN: 3540233024 ISBN-13(EAN): 9783540233022
Издательство: Springer
Рейтинг:
Цена: 6552 р.
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Описание: It is the first application to nuclear physics from energy-density functional method, for which Professor Walter Kohn received the Nobel Prize in Chemistry. The book presents a comprehensive extension of the Bohr-Wheeler theory with the present knowledge of nuclear density distribution function.


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