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Books > Science & Mathematics > Physics > Atomic & molecular physics
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.
FolJowing the formulation of the laws of mechanics by Newton, Lagrange sought to clarify and emphasize their geometrical character. Poincare and Liapunov successfuIJy developed analytical mechanics further along these lines. In this approach, one represents the evolution of all possible states (positions and momenta) by the flow in phase space, or more efficiently, by mappings on manifolds with a symplectic geometry, and tries to understand qualitative features of this problem, rather than solving it explicitly. One important outcome of this line of inquiry is the discovery that vastly different physical systems can actually be abstracted to a few universal forms, like Mandelbrot's fractal and Smale's horse-shoe map, even though the underlying processes are not completely understood. This, of course, implies that much of the observed diversity is only apparent and arises from different ways of looking at the same system. Thus, modern nonlinear dynamics 1 is very much akin to classical thermodynamics in that the ideas and results appear to be applicable to vastly different physical systems. Chaos theory, which occupies a central place in modem nonlinear dynamics, refers to a deterministic development with chaotic outcome. Computers have contributed considerably to progress in chaos theory via impressive complex graphics. However, this approach lacks organization and therefore does not afford complete insight into the underlying complex dynamical behavior. This dynamical behavior mandates concepts and methods from such areas of mathematics and physics as nonlinear differential equations, bifurcation theory, Hamiltonian dynamics, number theory, topology, fractals, and others.
This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property."
Not only was E.P. Wigner one of the most active creators of 20th century physics, he was also always interested in expressing his opinion in philosophical, political or sociological matters. This volume of his collected works covers a wide selection of his essays about science and society, about himself and his colleagues. Annotated by J. Mehra, this volume will become an important source of reference for historians of science, and it will be pleasant reading for every physicist interested in forming ideas in modern physics.
The problem of irreversibility is ubiquitous in physics and chemistry. The present book attempts to present a unified theoretical and conceptual framework for the description of various irreversible phenomena in quantum mechanics. In a sense, this book supplements conventional textbooks on quantum mechanics by including the theory of irreversibilities. However, the content and style of this book are more appropriate for a monograph than a textbook. We have tried to arrange the material so that, as far as possible, the reader need not continually refer elsewhere. The references to the literature make no pretense of completeness. The book is by no means a survey of present theoretical work. We have tried to highlight the basic principles and their results, while the attention has been mainly paid to the problems in which the author himself has been involved. The book as a whole is designed for the reader with knowledge of theoretical physics (especially quantum mechanics) at university level. This book is based on the courses of lectures given at the Chemistry Department of Tel-Aviv University.
This book introduces a new and successful concept for thermodynamics: nonequilibrium phase diagrams. This concept has been successfully applied to diamond synthesis. The book goes on to demonstrate how these diagrams lead to a complete new systematization of modern thermodynamics.
This volume contains the proceedings of the NATO Advanced Research Workshop on Quantum Chaos -- Theory and Experiment', held at the Niels Bohr Institute, University of Copenhagen, from 28 May to 1 June 1991. The work brings together leading quantum chaos theorists and experimentalists and greatly improves our understanding of the physics of quantum systems whose classical limit is chaotic. Quantum chaos is a subject of considerable current interest in a variety of fields, in particular nuclear physics, chemistry, statistical mechanics, atomic physics, condensed matter physics and nonlinear dynamics. The volume contains lectures about the currently most active fronts of quantum chaos, such as scars, semiclassical methods, quantum diffusion, random matrix spectra, quantum chaos in atomic and nuclear physics, and possible implications of quantum chaos for the problem of quantum measurement. Part of the book -- The Physics of Quantum Measurements -- is dedicated to the memory of John Bell.
The rapid growth of the subject since the first edition ten years ago has made it necessary to rewrite the greater part of the book. Except for the introductory portion and the section on Mott scattering, the book has been completely revised. In Chap. 3, sections on polarization violating reflection symmetry, on resonance scattering, and on inelastic processes have been added. Chapter 4 has been rewritten, taking account of the numerous novel results obtained in exchange scattering. Chapter 5 includes the recent discoveries on photoelectron polarization produced by unpolarized radiation with unpolarized targets and on Auger-electron polarization. In Chap. 6, a further discussion of relativistic polarization phenomena has been added to the book. The immense growth of polarization studies with solids and surfaces required an extension and new presentation of Chap. 7. All but one section of Chap. 8 has been rewritten and a detailed treatment of polarization analysis has been included. Again, a nearly comprehensive treatment has been attempted. Even so, substantial selectivity among the wide range of available material has been essential in order to accomplish a compact presentation. The reference list, selected along the same lines as in the first edition, is meant to lead the reader through the literature giving a guide for finding further references. I want to express my indebtedness to a number of people whose help has been invaluable.
Properties of systems with long range interactions are still poorly understood despite being of importance in most areas of physics. The present volume introduces and reviews the effort of constructing a coherent thermodynamic treatment of such systems by combining tools from statistical mechanics with concepts and methods from dynamical systems. Analogies and differences between various systems are examined by considering a large range of applications, with emphasis on Bose--Einstein condensates. Written as a set of tutorial reviews, the book will be useful for both the experienced researcher as well as the nonexpert scientist or postgraduate student.
Experts on elementary-particle physics, both theorists and experimentalists, met to present their latest results on the various aspects of HERA physics, specifically, the H1 and ZEUS collaborations at HERA and the collaborations at LEP and the Tevatron were presented. The topics included: proton structure function; polarized "ep" scattering; final states in deep-inelastic scattering (DIS), with special emphasis on jet production at low x, power corrections in DIS, soft particle production, and instanton effects; photon structure function; photoproduction of jets and hadrons; heavy-flavour and charmonium production; elastic and diffractive ep scattering; and new physics at HERA.
Clusters represent a new class of materials with totally new applications. This broad-ranging book presents and evaluates some of the latest developments in this area. The authors present some of the important recent advances made through the use of new experimental techniques and theoretical approaches.
The use of numerical grid methods to solve the Schrodinger equation has rapidly evolved in the past decade.The early attempts to demonstrate the computational viability of grid methods have been largely superseded by applications to specific problems and deeper research into more sophisticated quadrature schemes. Underpinning this research, of course, is the belief that the generic nature of grid methods can enjoy a symbiotic development with advances in computer technology, harnessing this technology in an effective manner. The contributions to this proceedings demonstrate these points in full: several appli cations displayed creative use and extension of existing grid methodology; other research concentrated on the development of new quadrature schemes or mixed numerical meth ods. The research represented ranges from highly specific spectral simulations of van der Waals complexs to general schemes for reactive scattering. The novelty of grid methods in Density Functional Theory calculations should also be highlighted since it represents an alternative to standard basis set expansion techniques and might offer distinct advantages to the standard techniques. A deliberate attempt was made to present research material with more motivational and background discussion than is typical of research publications. It is hoped that these contributed proceedings will be useful to students and researchers outside the field to have a rapid and complete introduction to many of the exciting uses of grid methodology in atomic and molecular physics. Special thanks are due to the NATO Science Committee for its generous support of the activities of this workshop."
Quantum mechanics is the set of laws of physics which, to the best of our knowledge, provides a complete account of the microworld. One of its chap ters, quantum electrodynamics (QED), is able to account for the quantal phenomena of relevance to daily life (electricity, light, liquids and solids, etc.) with great accuracy. The language of QED, field theory, has proved to be uni versal providing the theoretical basis to describe the behaviour of many-body systems. In particular finite many-body systems (FMBS) like atomic nuclei, metal clusters, fullerenes, atomic wires, etc. That is, systems made out of a small number of components. The properties of FMBS are expected to be quite different from those of bulk matter, being strongly conditioned by quantal size effects and by the dynamical properties of the surface of these systems. The study of the elec tronic and of the collective behaviour (plasmons and phonons) of FMBS and of their interweaving, making use of well established first principle quantum (field theoretical) techniques, is the main subject of the present monograph. The interest for the study of FMBS was clearly stated by Feynman in his address to the American Physical Society with the title "There is plenty of room at the bottom." On this occasion he said among other things: "When we get to the very, very small world - say circuits of seven atoms - we have a lot of new things that would happen that represent completely new opportunities for design" 1]."
This volume contains the fourteen papers presented at the NATO-sponsored Ad vanced Research Workshop on the 'Status and Future Developments in the Study of Transport Properties' held in Porto Carras, Halkidiki, Greece from May 29 to May 31, 1991. The Workshop was organised to provide a forum for the discussion among prac titioners of the state-of-the-art in the treatment of the macroscopic, non-equilibrium properties of gases. The macroscopic quantities considered all arise as a result of the pairwise interactions of molecules in states perturbed from an equilibrium, Maxwellian distribution. The non-equilibrium properties of gases have been studied in detail for well over a century following the formulation of the Boltzmann equation in 1872. Since then the range of phenomena amenable to experimental study has expanded greatly from the properties characteristic of a bulk, non-uniform gas, such as the viscosity and thermal conductivity, to the study of differential scattering cross-sections in molecular beams at thermal energies, to studies of spectral-line widths of individual molecules and of Van der Waals complexes and even further. The common thread linking all of these studies is found in the corresponding theory which relates them all to the potential energy function describing the interaction of pairs of molecules. Thus, accompanying the experimental development there has been a corresponding improvement in the theoretical formulation of the quantities characterising the various phenomena."
This is the first ever comprehensive treatment of NEXAFS spectroscopy. It is suitable for novice researchers as an introduction to the field, while experts will welcome the detailed description of state-of-the-art instrumentation and analysis techniques, along with the latest experimental and theoretical results.
Channeling, by its nature, involves a wide and disparate range of disciplines. Crystal preparation, material science, accelerator physics, sophisticated theoretical analysis and, of course, channeling itself all must work in concert in a research program. In spite of the gulfs separating some of these activities, researchers have drawn together over the last decade to carry out remarkable experiments in relativistic channeling and channeling radiation. Several informal workshops on high-energy channeling have been held over he years at Aarhus and Fermilab. However, with the vigorous progress in the field in the last several years it became clear that a more formal, comprehensive workshop was needed along with a book that covered the whole spectrum of the new developments, probed the future, and also laid out some of the foundations of the subject. This volume is the outcome of that process. The organization and preparation of both the volume and the workshop owe much to several outstanding scientific committees. The membership of these included J. Andersen (Aarhus), S. Baker (Fermilab), B. Berman (G. Washington), G. Bologna (Torino), E. Bonderup (Aarhus), S. Datz (Oak Ridge), J. Forster (Chalk River), F. Fujimoto (Tokyo), W. Gibson (Albany), I. Mitchell (Chalk River), Y. Ohtsuki (Waseda), R. Pantell (Stanford), S. Picraux (Sandia), J. Remillieux (Lyon), A. Saenz (NRL), V. Schegelsky (Gatchina), C. Sun (Albany), H. tiberall (Catholic U. ), E. Uggerhcentsj (CERN), and R. Wedell (Humboldt). Others from across the spectrum of scientific disciplines agreed to serve as session chairme
These two volumes constitute the Proceedings of the Conference Moshe Flato, 1999'. Their spectrum is wide but the various areas covered are, in fact, strongly interwoven by a common denominator, the unique personality and creativity of the scientist in whose honor the Conference was held, and the far-reaching vision that underlies his scientific activity. With these two volumes, the reader will be able to take stock of the present state of the art in a number of subjects at the frontier of current research in mathematics, mathematical physics, and physics. Volume I is prefaced by reminiscences of and tributes to Flato's life and work. It also includes a section on the applications of sciences to insurance and finance, an area which was of interest to Flato before it became fashionable. The bulk of both volumes is on physical mathematics, where the reader will find these ingredients in various combinations, fundamental mathematical developments based on them, and challenging interpretations of physical phenomena. Audience: These volumes will be of interest to researchers and graduate students in a variety of domains, ranging from abstract mathematics to theoretical physics and other applications. Some parts will be accessible to proficient undergraduate students, and even to persons with a minimum of scientific knowledge but enough curiosity."
In June 25-30, 1995 the NATO Advanced Research Workshop on" PhotoactifOrganic Materials: Science and Applications, devoted to organic materials and their specific responses to the light beam in view of their exploitation in devices was held in Novotel hotel in Avignon, France. It consisted ofplenary lectures, given by leading specialists in tbis field, shorter oral contributions and a poster session. Three working groups discussed more specific aspects related to (i) molecular engineering, (ii) electroluminescence and photorefractive effects as weil as (iii) nonlinear optical response of these materials, respectively. It allowed deeper insights into different problems and aspects of the workshop field. The conclusions of working groups were presented last day by their leaders. These pointed out the progress, problems encountered as weil as possible developments. The presentations have been followed by a plenary, brainstorm . discussion. The talks presented ranged around the working group subjects. Important progress was noted in the field of organic light emitted diodes (LEDls), as discussed and presented by several speakers. Light emission over the entire visible spectrum, from blue to red is possible with organic polymers. Tbis can be done on large, flexible surfaces with low cost. The best organic LEDls show actually the operation life time of 1600 to 1700 hours at room temperature. One expects their commercialization in the near future. Sirnilarly, important progress has been accomplished with photorefractive of merit for these materials are better than those for polymers.
This book contains the expanded lecture notes of the 32nd Saas-Fee Advanced Course. The three contributions present the central themes in modern research on the cold universe, ranging from cold objects at large distances to the physics of dust in cold clouds.
Since the dawn of mankind, observers of the sky have wondered at the sudden appearance of new stars on the seemingly unchanging heavens and, for at least 2000 years, have recorded these phenomena in their annals and archives. Even in more modern times, since the discovery of SN1885A in S Andromeda which ?gured in the important "island universe" discussions of the 1920's, the puzzle of supernovae (SNe) has played an important role in astrophysics. Only with the seminal work of Fritz Zwicky and Walter Baade in the 1930's did we begin to understand the di?erences between novae and SNe and the importance of SNe as the fonts of energy for the interstellar medium and as drivers of chemical evolution in galaxies. As recently as the 1940's and 1950's the early days of radio astronomy were heavily in?uenced by the familiar names of Cassiopeia A and Taurus A, two young supernova remnants, and two Nobel prizes have been awarded for discovery and study of a related phenomenon, pulsars. In spite of the great age of the study of SNe, since at least the Chinese records of SN185and probably earlier, the ?eld is, in fact, very young having only attracted a large devoted following since the spectacular Type II SN1987A in the Large Magellanic Cloud, the ?rst naked-eye SN in more than 400 years.
This book offers a modern way of dealing with the problems of equilibrium states of Bose systems. Starting with the variation principle of statistical mechanics and the energy-entropy balance principle as equilibrium criteria, results for general boson systems and models are explicitly derived using simple functional analytic calculus. Bridging the gap between general theoretical physics and the phenomenological research in the field of Bose systems, this book provides an insight into the fascinating quantum world of bosons. Key topics include the occurrence of BEC and its intimate structural relation with the phenomena of spontaneous symmetry breaking and off-diagonal long range order; the condensate equation; the issue concerning the choice of boundary conditions; solvable versus non-solvable boson models; the set of quasi-free boson states; the role of dissipative perturbations; and the surprising but general relation between general quantum fluctuations and boson systems. Only some knowledge of quantum mechanics and undergraduate algebra and analysis is assumed. This textbook brings students and researchers smoothly from general concepts to vivid applications.
The reader has been introduced to a number of topics, taken from Toka- mak research, in order to trace the the development of applications of spec- troscopy in controlled fusion research over the last 35 years, from the early toroidal devices like ZETA to present-day Tokamaks. The subject of plasma spectroscopy has grown in sophistication in terms of the expansion of the atomic processes which have to be considered and their associated data base, the complexity of the experimental techniques and the wide range of diag- nostic applications. Plasma spectroscopy has increased our appreciation of the subtle role of impurities in determining much of the plasma behaviour. Control of impurities, by techniques such as wall conditioning, magnetic divertors, pellet or atomic beam injection and radiation mantles, offers a wealth of future investigations. Acknowledgements The author would like to acknowledge the help and inspiration he has derived from his students past and present in writing this article. In particular he is indebted toM O'Mullane for his technical help in preparing the manuscript and whose research work is featured in the sections on MARFEs and ion transport. References Abbey, A. F., Barnsley, R., Dunn, J., Lea, S. N. and Peacock, N.J.: 1993, UVand X-ray Spectroscopy of Laboratory and Astrophysical Plasmas. (editors, E Silver and S. Khan) Cambridge University Press, 493. Afrosimov, V. V., Gordeev, Y.S. et al.: 1979, J.E. T.P. Lett. 28, 501. Alper, B.: 1995, p.r.ivate communication, JET.
Observations and physical concepts are interwoven to give basic explanations of phenomena and also show the limitations in these explanations and identify some fundamental questions. Compared to conventional plasma physics textbooks this book focuses on the concepts relevant in the large-scale space plasmas. It combines basic concepts with current research and new observations in interplanetary space and in the magnetospheres. Graduate students and young researchers starting to work in this special field of science, will find the numerous references to review articles as well as important original papers helpful to orientate themselves in the literature. Emphasis is on energetic particles and their interaction with the plasma as examples for non-thermal phenomena, shocks and their role in particle acceleration as examples for non-linear phenomena. This second edition has been updated and extended. Improvements include: the use of SI units; addition of recent results from SOHO and Ulysses; improved treatment of the magnetosphere as a dynamic phenomenon; text restructured to provide a closer coupling between basic physical concepts and observed complex phenomena.
Modulational Interactions in Plasmas is the first book to present all the basic considerations relevant to the topic. It adopts a simple and universal approach, based on new methods developed for the description of modulation interactions in arbitrary media. Emphasis is given to the role of modulational interactions in fundamental topics, such as laser acceleration, the generation of strong magnetic fields, r.f. plasma heating and current drive, physical phenomena in active geophysical and space experiments, interactions of r.f. radiation with the ionosphere, etc. The methods employed can also be applied to other areas of physics. Audience: Researchers in plasma and laser physics, and nonlinear optics. |
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