From Electronic Structure to Time-Dependent Processes,36, Per-Olov Lowden
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: Нет в наличии.
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: This book is aiming at filling the gap between the different languages of the physics and chemistry communities to understand the electronic structure of solids. How structure and properties of solids are related is illustrated by considering in detail a large number of real examples.
Описание: The aim of this book is to review recent achievements in the theoretical investigations of the electronic structure, optical, magneto-optical (MO), and x-ray magnetic circular dichroism (XMCD) properties of compounds and Multilayered structures. Chapter 1 of this book is of an introductory character and presents the theoretical foundations of the band theory of solids such as the density functional theory for ground state properties of solids including local density approximation (LDA). It also presents some modifications to the LDA, such as gradient correction, self-interaction correction, LDA+U method, orbital polarization correction, GW approximation, and dynamical mean-field theory. The description of the magneto-optical effects and linear response theory are also presented. The book describes the MO properties for a number of 3d materials, such as elemental ferromagnetic metals (Fe, Co and Ni) and paramagnetic metals in external magnetic fields (Pd and Pt), some important 3d compounds such as XPt3 (X=V, Cr, Mn, Fe and Co), Heusler alloys, chromium spinel chalcogenides, MnB and strongly correlated magnetite Fe304. It also describes the recent achievements in both the experimental and theoretical investigations of the electronic structure, optical and MO properties of transition metal multilayered structures (MLS). The book also presents the MO properties of f band ferromagnetic materials: Tm, Nd, Sm, Ce and La monochalcogenides, some important Yb compounds, SmB6 and Nd3S4, UFe2, U3X4 (X=P, As, Sb, Bi, Se and Te), UCu2P2, UCuP2, UCuAs2, UAsSe, URhA1, UGa2 and UPd3. Within the total group of alloys and compounds, we discuss their MO spectra in relationship to: the spin-orbit coupling strength, the magnitude of the local magnetic moment, the degree of hybridization in the bonding, the half-metallic character, or, equivalently, the Fermi level filling of the bandstructure, the intraband plasma frequency, and the influence of the crystal structure. In the last chapter results of recent theoretical investigations on the MXCD in various representative transition metal 4f and 5f systems are presented.
Описание: A modern two-volume set teaching students how to practically use quantum physics and theory. It focuses on problem solving, first presenting the fundamental knowledge, and then moving on to applications. Problems and solutions are integrated throughout the text.
Автор: Helgaker Название: Molecular Electronic-Structure Theory ISBN: 1118531477 ISBN-13(EAN): 9781118531471 Издательство: Wiley Рейтинг: Цена: 7002 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Molecular electronic-structure theory uses quantum mechanics to calculate the energies and wave functions of molecules and their molecular properties. It uses sophisticated mathematics and computers to solved the wave equations. The calculations can be used to find out how the atoms of the molecule are linked together in a molecule.
Описание: Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems.
Описание: This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understanding properties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to either understand the results of quantitative calculations or to rationalize experimental observations. Extensive use of the orbital interaction approach appears to be a very efficient way of building bridges between physically and chemically based notions to understand the structure and properties of solids.
Описание: Since the first edition of this highly successful book the field saw many great developments both in experimental and theoretical studies of electrical properties of non-crystalline solids. It became necessary to rewrite nearly the whole book, while the aims of the second edition remained the same: to set out the theoretical concepts, to test them by comparison with experiment for a wide variety of phenomena, and to apply them to non-crystalline materials. Sir Nevill Mott shared the 1977 Nobel Prize for Physics, awarded for his research work in this field. The reissue of this book as part of the Oxford Classic Texts in the Physical Sciences is a reprint of the second edition which was published in 1979.
Описание: It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic
molecules, photochemistry and chemical kinetics. This book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated
in research papers scattered throughout the chemical-physics literature. Section I of the book provides a comprehensive analysis of the
lectronic-structure aspects of conical intersections.
Section II shows the importance of conical intersections in chemical-reaction dynamics and gives an overview of the
computational techniques employed to describe the dynamics at conical intersections. Finally, Section III deals with the role of conical intersections for researchers in the fields of
molecular electronic-structure theory, molecular spectroscopy, photochemistry and chemical-reaction dynamics.
Автор: Efthimios Kaxiras Название: Atomic and Electronic Structure of Solids ISBN: 0521523397 ISBN-13(EAN): 9780521523394 Издательство: Cambridge Academ Рейтинг: Цена: 7077 р. Наличие на складе: Невозможна поставка.
Описание: This text is a modern treatment of the theory of solids. The core of the book deals with the physics of electron and phonon states in crystals and how they determine the structure and properties of the solid. The discussion uses density functional theory as a starting point and covers electronic and optical phenomena, magnetism and superconductivity. There is also an extensive treatment of defects in solids, including point defects, dislocations, surfaces and interfaces. A number of modern topics where the theory of solids applies are also explored, including quasicrystals, amorphous solids, polymers, metal and semiconductor clusters, carbon nanotubes and biological macromolecules. Numerous examples are presented in detail and each chapter is accompanied by problems and suggested further readings. An extensive set of appendices provides all the necessary background for deriving all the results discussed in the main body of the text.
Описание: This book presents a systematic description of the electronic and physico-chemical properties of transition-metal carbides and nitrides. This is the first book devoted to the theoretical modelling of refractory carbides and nitrides and alloys based on them. It makes use of computational methods to calculate their spectroscopic, electric, magnetic, superconducting, thermodynamical and mechanical properties. Calculated results on the electronic band structure of ideal binary transition metal carbides and nitrides are presented, and the influence of crystal lattice defects, vacancies and impurities are studied in detail. Data available on chemical bonding and the properties of multi-component carbide- and nitride-based alloys, as well as their surface electronic structure, are described and compared with those of bulk crystals.
Описание: This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular spectroscopy and the electronic structure of atoms and molecules. In addition, the text provides a practical guide to using molecular mechanics and electronic structure computations including ab initio, semi-empirical, and density functional methods. The use of electronic structure computations is a timely subject as its applications in both theoretical and experimental chemical research is increasingly prevalent. This text is written in a format that fosters mastery of the subject both in competency in the mathematics and in obtaining a conceptual understanding of quantum mechanics. The chemistry student's interest is maintained early on in the text where quantum mechanics is developed by applying it to molecular spectroscopy and through conceptual questions labeled as Chemical Connection. Questions throughout the text labeled as Chemical Connection and Points of Further Understanding focus on conceptual understanding and consequences of quantum mechanics. If an Instructor chooses, these questions can be used as a basis for classroom discussion encouraging cooperative learning techniques. This text provides a solid foundation from which students can readily build further knowledge of quantum chemistry in more advanced courses. In cases where this is a final course in quantum chemistry, this text provides the student not only with an appreciation of the importance of quantum mechanics to chemistry, but also with a practical guide to using electronic structure computations.
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