Electronic Density Functional Theory, John F. Dobson; Giovanni Vignale; Mukunda P. Das

Автор: Wolfram Koch
Название: A Chemist`s Guide to Density Functional Theory, 2nd Edition
ISBN: 3527303723 ISBN-13(EAN): 9783527303724
Издательство: Wiley
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Цена: 86590.00 T
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Описание: Many use Density Functional Theory (DFT) programs as black-box tools without having a quantum theoretical background or a concise knowledge about the strength and weaknesses of this approach. This text is designed to bridge the gap and to guide the non-expert user.

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: 174150.00 T
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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: 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: 200640.00 T
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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: Takao Tsuneda
Название: Density Functional Theory in Quantum Chemistry
ISBN: 4431548246 ISBN-13(EAN): 9784431548249
Издательство: Springer
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Цена: 104480.00 T
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Описание: This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

Автор: Eberhard K.U. Gross; Reiner M. Dreizler
Название: Density Functional Theory
ISBN: 1475799772 ISBN-13(EAN): 9781475799774
Издательство: Springer
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Цена: 287330.00 T
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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: 391830.00 T
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Автор: Laura Ratcliff
Название: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
ISBN: 3319003380 ISBN-13(EAN): 9783319003382
Издательство: Springer
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Цена: 130430.00 T
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Описание: Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.

Автор: Sahni
Название: Quantal Density Functional Theory
ISBN: 3662498405 ISBN-13(EAN): 9783662498408
Издательство: Springer
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Цена: 102480.00 T
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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.