Density Functional Theory in Quantum Chemistry, Takao Tsuneda

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: Jan K. Labanowski; Jan W. Andzelm
Название: Density Functional Methods in Chemistry
ISBN: 1461278090 ISBN-13(EAN): 9781461278092
Издательство: Springer
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Описание: Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. However, DF`s greatest advantage is that it can be applied to much larger systems than those approachable by tradition- al ab initio methods, especially when compared with correlated ab initio methods.

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: E.J. Baerends; R.F. Nalewajski; K. Burke; E. Ernze
Название: Density Functional Theory I
ISBN: 366214834X ISBN-13(EAN): 9783662148341
Издательство: Springer
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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: Sahni
Название: Quantal Density Functional Theory
ISBN: 3662498405 ISBN-13(EAN): 9783662498408
Издательство: Springer
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Цена: 15372.00 р.
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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: Giustino Feliciano
Название: Materials Modelling Using Density Functional Theory
ISBN: 0199662444 ISBN-13(EAN): 9780199662449
Издательство: Oxford Academ
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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.