Density-Functional Methods for Excited States, Nicolas Ferr?; Michael Filatov; Miquel Huix-Rotlla

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: 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: Nicolas Ferr?; Michael Filatov; Miquel Huix-Rotlla
Название: Density-Functional Methods for Excited States
ISBN: 3319220802 ISBN-13(EAN): 9783319220802
Издательство: Springer
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Цена: 260870.00 T
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Описание: Current status and recent developments in linear response TD-DFT.- Density matrix functional theory (DMFT) and linear response time-dependent DMFT (TD-DMFT) for excited states.- Ensemble DFT for strongly correlated molecules and excited states.- Dynamical processes in open quantum systems from a TD-DFT perspective.- Computational Molecular Spectroscopy with TD-DFT.- Non-linear response and multi-dimensional spectroscopy using time-dependent DFT.- Absorption spectroscopy, emissive properties and ultra-fast intersystem crossing processes in transition metal complexes: TD-DFT and Spin-Orbit Coupling.- Excitons and extended systems in TD-DFT.- Conical intersections with DFT methods.- Multi-scale modeling of photochemistry with TD-DFT.- Semi-classical surface-hopping dynamics using potential energy surfaces from time-dependent DFT calculations.

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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Цена: 186330.00 T
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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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Цена: 46570.00 T
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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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Цена: 46570.00 T
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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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Цена: 95770.00 T
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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.