Some Computational Methods In Atomic And Molecular Physics
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Author | : Klaus Bartschat |
Publisher | : Springer |
Total Pages | : 264 |
Release | : 2013-06-29 |
Genre | : Science |
ISBN | : 3642610102 |
Computational Atomic Physics deals with computational methods for calculating electron (and positron) scattering from atoms and ions, including elastic scattering, excitation, and ionization processes. Each chapter is divided into abstract, theory, computer program with sample input and output, summary, suggested problems, and references. An MS-DOS diskette is included, which holds 11 programs covering the features of each chapter and therefore contributing to a deeper understanding of the field. Thus the book provides a unique practical application of advanced quantum mechanics.
Author | : Franco A. Gianturco |
Publisher | : Springer Science & Business Media |
Total Pages | : 374 |
Release | : 2013-06-29 |
Genre | : Science |
ISBN | : 1475797974 |
The collision of electrons with molecules and molecular ions is a fundamental pro cess in atomic and molecular physics and in chemistry. At high incident electron en ergies, electron-molecule collisions are used to deduce molecular geometries, oscillator strengths for optically allowed transitions, and in the case of electron-impact ionization, to probe the momentum distribution of the molecule itself. When the incident electron energy is comparable to or below those of the molecular valence electrons, the physics involved is particularly rich. Correlation and exchange effects necessary to describe such collision processes bear a close resemblance to similar efft:cts in the theory of electronic structure in molecules. Compound state formations, in the form of resonances and vir tual states, manifest themselves in experimental observables which provide details of the electron-molecule interactions. Ro-vibrational excitations by low-energy electron collisions exemplify energy transfer between the electronic and nuclear motion. The role of nonadiabatic interaction is raised here. When the final vibrational state is in the continuum, molecular dissociation occurs. Dissociative recombination and dissociative attachment are examples of such fragmentation processes. In addition to its fundamental nature, the study of electron-molecule collisions is also motivated by its relation to other fields of study and by its technological appli cations. The study of planetary atmospheres and the interstellar medium necessarily involve collision processes of electrons with molecules and molecular ions.
Author | : Geerd H.F. Diercksen |
Publisher | : Springer Science & Business Media |
Total Pages | : 367 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 9400972008 |
This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.
Author | : Geerd H.F. Diercksen |
Publisher | : Springer Science & Business Media |
Total Pages | : 570 |
Release | : 2012-12-06 |
Genre | : Computers |
ISBN | : 9401018154 |
This book contains the transcripts of the lectures presented at the NATO Advanced study Institute on "Computational Techniques in Quantum Chemistry and Molecular Physics", held at Ramsau, Germany, 4th - 21st Sept. 1974. Quantum theory was developed in the early decades of this century and was first applied to problems in chemistry and molecular physics as early as 1927. It soon emerged however, that it was impossible to con sider any but the simplest systems in any quantita tive detail because of the complexity of Schrodinger's equation which is the basic equation for chemical and molecular physics applications. This remained the si tuation until the development, after 1950, of elec tronic digital computers. It then became possible to attempt approximate solutions of Schrodinger's equa tion for fairly complicated systems, to yield results which were sufficiently accurate to make comparison with experiment meaningful. Starting in the early nineteen sixties in the United States at a few centres with access to good computers an enormous amount of work went into the development and implementation of schemes for approximate solu tions of Schrodinger's equation, particularly the de velopment of the Hartree-Fock self-consistent-field scheme. But it was soon found that the integrals needed for application of the methods to molecular problems are far from trivial to evaluate and cannot be easily approximated.
Author | : Jochen Schirmer |
Publisher | : Springer |
Total Pages | : 330 |
Release | : 2018-11-02 |
Genre | : Science |
ISBN | : 3319936026 |
This book provides an introduction to many-body methods for applications in quantum chemistry. These methods, originating in field-theory, offer an alternative to conventional quantum-chemical approaches to the treatment of the many-electron problem in molecules. Starting with a general introduction to the atomic and molecular many-electron problem, the book then develops a stringent formalism of field-theoretical many-body theory, culminating in the diagrammatic perturbation expansions of many-body Green's functions or propagators in terms of Feynman diagrams. It also introduces and analyzes practical computational methods, such as the field-tested algebraic-diagrammatic construction (ADC) schemes. The ADC concept can also be established via a wave-function based procedure, referred to as intermediate state representation (ISR), which bridges the gap between propagator and wave-function formulations. Based on the current rapid increase in computer power and the development of efficient computational methods, quantum chemistry has emerged as a potent theoretical tool for treating ever-larger molecules and problems of chemical and physical interest. Offering an introduction to many-body methods, this book appeals to advanced students interested in an alternative approach to the many-electron problem in molecules, and is suitable for any courses dealing with computational methods in quantum chemistry.
Author | : Ian P Grant |
Publisher | : Springer Science & Business Media |
Total Pages | : 813 |
Release | : 2007-04-15 |
Genre | : Science |
ISBN | : 0387350691 |
This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.
Author | : National Research Council |
Publisher | : National Academies Press |
Total Pages | : 143 |
Release | : 1995-03-29 |
Genre | : Mathematics |
ISBN | : 030917662X |
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Author | : Gordon W. F. Drake |
Publisher | : Springer Nature |
Total Pages | : 1436 |
Release | : 2023-02-09 |
Genre | : Science |
ISBN | : 3030738930 |
Comprises a comprehensive reference source that unifies the entire fields of atomic molecular and optical (AMO) physics, assembling the principal ideas, techniques and results of the field. 92 chapters written by about 120 authors present the principal ideas, techniques and results of the field, together with a guide to the primary research literature (carefully edited to ensure a uniform coverage and style, with extensive cross-references). Along with a summary of key ideas, techniques, and results, many chapters offer diagrams of apparatus, graphs, and tables of data. From atomic spectroscopy to applications in comets, one finds contributions from over 100 authors, all leaders in their respective disciplines. Substantially updated and expanded since the original 1996 edition, it now contains several entirely new chapters covering current areas of great research interest that barely existed in 1996, such as Bose-Einstein condensation, quantum information, and cosmological variations of the fundamental constants. A fully-searchable CD- ROM version of the contents accompanies the handbook.
Author | : Hermann Haken |
Publisher | : Springer Science & Business Media |
Total Pages | : 412 |
Release | : 2013-03-09 |
Genre | : Science |
ISBN | : 3662030756 |
This textbook introduces the molecular and quantum chemistry needed to understand the physical properties of molecules and their chemical bonds. It follows the authors' earlier textbook "The Physics of Atoms and Quanta" and presents both experimental and theoretical fundamentals for students in physics and physical and theoretical chemistry. The new edition treats new developments in areas such as high-resolution two-photon spectroscopy, ultrashort pulse spectroscopy, photoelectron spectroscopy, optical investigation of single molecules in condensed phase, electroluminescence, and light-emitting diodes.
Author | : George Rawitscher |
Publisher | : Springer |
Total Pages | : 227 |
Release | : 2018-10-24 |
Genre | : Science |
ISBN | : 3319427032 |
This monograph presents fundamental aspects of modern spectral and other computational methods, which are not generally taught in traditional courses. It emphasizes concepts as errors, convergence, stability, order and efficiency applied to the solution of physical problems. The spectral methods consist in expanding the function to be calculated into a set of appropriate basis functions (generally orthogonal polynomials) and the respective expansion coefficients are obtained via collocation equations. The main advantage of these methods is that they simultaneously take into account all available information, rather only the information available at a limited number of mesh points. They require more complicated matrix equations than those obtained in finite difference methods. However, the elegance, speed, and accuracy of the spectral methods more than compensates for any such drawbacks. During the course of the monograph, the authors examine the usually rapid convergence of the spectral expansions and the improved accuracy that results when nonequispaced support points are used, in contrast to the equispaced points used in finite difference methods. In particular, they demonstrate the enhanced accuracy obtained in the solutionof integral equations. The monograph includes an informative introduction to old and new computational methods with numerous practical examples, while at the same time pointing out the errors that each of the available algorithms introduces into the specific solution. It is a valuable resource for undergraduate students as an introduction to the field and for graduate students wishing to compare the available computational methods. In addition, the work develops the criteria required for students to select the most suitable method to solve the particular scientific problem that they are confronting.