Principles and Applications of Density Functional Theory in Inorganic Chemistry I, Kaltsoyannis N., McGrady J.E.
Автор: Ullrich, Carsten A. Название: Time-Dependent Density-Functional Theory ISBN: 0199563020 ISBN-13(EAN): 9780199563029 Издательство: Oxford Academ Рейтинг: 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.
Описание: Intensive research is being devoted to improving performance and reducing failure rates of compact yet powerful batteries. This title provides first-hand knowledge about the design of safe and powerful batteries and the methods and approaches for enhancing the performance of next-generation batteries.
Автор: KlapГ¶tke Thomas M. Название: High Energy Density Materials ISBN: 3540722017 ISBN-13(EAN): 9783540722014 Издательство: Springer Рейтинг: Цена: 26179 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book summarizes some recent developments in the area of high-energy high-density (HEDM) materials. Rather than being comprehensive in scope, emphasis is given to structural and bonding features of highly energetic - terials with possible applications as high explosives (secondary explosives) or propellants. In this book we do not focus on primary explosives (e.g. lead azidereplacements)sincebyde?nitiontheexplosiveperformance(detonation velocity and detonation pressure) of such materials - although very sensitive -are much less energetic than secondary (high) explosives. Modern HEDMs derive most of their energy (i) from oxidation of the c- bon backbone, as in traditional energetic materials, (ii) from ring or cage strain, or (iii) from their very high positive heat of formation. Examples of the?rstclassare traditionalexplosives, suchasTNT, RDXand HMX.Modern nitro-compounds, such as CL-20 or the recently reported hepta- and octa- trocubanes, belong to the second group of explosives and possess very high densities and enhance the energies utilizing substantial cage strain. Members of the third class of compounds are high-nitrogen compounds (up to 85% - trogencontent), such as aminotetrazole and nitrotetrazolederivatives, which show the desired remarkable insensitivity to electrostatic discharge, friction and impact, while having very high positive heats of formation and therefore very high explosive powers. The synthesis of energetic, non-nuclear materials for military application has been a long-term goal in various academic and military research groups worldwide. Some of the current challenges that face HEDMscientists are: - Demandforenvironmentallycompatibleandtoxicologicallyacceptable- plosives and propellants. Examples are replacements for TNT, RDX and HMXsince nitro-explosivesper se, aswellastheir environmental transf- mation products, are toxic.
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.
Описание: A large number of very different materials and systems are presently being studied with methods based on density functional formalism. This volume demonstrates how these methods are used in a wide range of systems, including molecular systems, transition metals, polymers and crystals.
Автор: Parr, Robert G.;Yang Weitao Название: Density-functional Theory of Atoms and Molecules ISBN: 0195092767 ISBN-13(EAN): 9780195092769 Издательство: Oxford Academ Рейтинг: Цена: 15612 р. Наличие на складе: Есть у поставщика Поставка под заказ.
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: Sahni Viraht Название: Quantal Density Functional Theory ISBN: 3540408843 ISBN-13(EAN): 9783540408840 Издательство: Springer Рейтинг: 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.
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.
Автор: Fiolhais Название: A Primer in Density Functional Theory ISBN: 3540030832 ISBN-13(EAN): 9783540030836 Издательство: Springer Рейтинг: Цена: 6552 р. Наличие на складе: Есть у поставщика Поставка под заказ.
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.
Автор: Engel Название: Density Functional Theory ISBN: 3642140890 ISBN-13(EAN): 9783642140891 Издательство: Springer Рейтинг: Цена: 9345 р. Наличие на складе: Есть у поставщика Поставка под заказ.
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.
Описание: Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids.
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