A Primer in Density Functional Theory, Carlos Fiolhais; Fernando Nogueira; Miguel A.L. Ma

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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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: R.F. Nalewajski; M.H. Cohen; K.N. Houk; J. Korchow
Название: Density Functional Theory IV
ISBN: 3662148412 ISBN-13(EAN): 9783662148419
Издательство: Springer
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Автор: J.A. Alonso; R.F. Nalewajski; L.C. Balbas; A. Berc
Название: Density Functional Theory III
ISBN: 3662148390 ISBN-13(EAN): 9783662148396
Издательство: Springer
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Автор: Nik Kaltsoyanis; John E. McGrady
Название: Principles and Applications of Density Functional Theory in Inorganic Chemistry I
ISBN: 3662145383 ISBN-13(EAN): 9783662145388
Издательство: Springer
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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: 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.

Автор: Sahni
Название: Quantal Density Functional Theory
ISBN: 3662498405 ISBN-13(EAN): 9783662498408
Издательство: Springer
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Цена: 16836 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.