Methods In Computational Molecular Physics
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Methods In Computational Molecular Physics
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Author : Geerd H.F. Diercksen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Methods In Computational Molecular Physics written by Geerd H.F. Diercksen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Methods In Computational Molecular Physics
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Author : Stephen Wilson
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Methods In Computational Molecular Physics written by Stephen Wilson and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysis and interstellar chernistry, drug design and environmental studies, molecular biology and solid state physics. The range of applications continues to increase as scientists recognize the importance of molecular structure studies to their research activities. Recent years have seen a growing dependence of these applications on program packages, which are often not in the public domain and which may have a somewhat lirnited range of applicability dicta ted by the particular interests and prejudices of the program author.
Computational Techniques In Quantum Chemistry And Molecular Physics
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Author : Geerd H.F. Diercksen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computational Techniques In Quantum Chemistry And Molecular Physics written by Geerd H.F. Diercksen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.
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.
Computational Physics
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Author : Philipp Scherer
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-07-17
Computational Physics written by Philipp Scherer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-07-17 with Science categories.
This textbook presents basic and advanced computational physics in a very didactic style. It contains very-well-presented and simple mathematical descriptions of many of the most important algorithms used in computational physics. The first part of the book discusses the basic numerical methods. The second part concentrates on simulation of classical and quantum systems. Several classes of integration methods are discussed including not only the standard Euler and Runge Kutta method but also multi-step methods and the class of Verlet methods, which is introduced by studying the motion in Liouville space. A general chapter on the numerical treatment of differential equations provides methods of finite differences, finite volumes, finite elements and boundary elements together with spectral methods and weighted residual based methods. The book gives simple but non trivial examples from a broad range of physical topics trying to give the reader insight into not only the numerical treatment but also simulated problems. Different methods are compared with regard to their stability and efficiency. The exercises in the book are realised as computer experiments.
Computational Methods For Electron Molecule Collisions
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Author : Franco A. Gianturco
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Computational Methods For Electron Molecule Collisions written by Franco A. Gianturco and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
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.
Computational Molecular Dynamics Challenges Methods Ideas
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Author : Peter Deuflhard
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computational Molecular Dynamics Challenges Methods Ideas written by Peter Deuflhard and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.
On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.
Computational Methods In Physics Chemistry And Biology
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Author : Paul Harrison
language : en
Publisher: John Wiley & Sons
Release Date : 2001-11-28
Computational Methods In Physics Chemistry And Biology written by Paul Harrison and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-11-28 with Science categories.
Providing an accessible introduction to a range of modern computational techniques, this book is perfect for anyone with only a limited knowledge of physics. It leads readers through a series of examples, problems, and practical-based tasks covering the basics to more complex ideas and techniques. The focus is placed on the dynamic area of modern physics, helping readers understand the power and uses of computational physics. * Leads the reader from a basic introduction to more sophisticated techniques * Provides the skill-building exercises necessary to tackle more complex problems * Applies essential techniques to a wide range of key problems
Basic Concepts In Computational Physics
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Author : Benjamin A. Stickler
language : en
Publisher: Springer
Release Date : 2016-03-21
Basic Concepts In Computational Physics written by Benjamin A. Stickler and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-21 with Science categories.
This new edition is a concise introduction to the basic methods of computational physics. Readers will discover the benefits of numerical methods for solving complex mathematical problems and for the direct simulation of physical processes. The book is divided into two main parts: Deterministic methods and stochastic methods in computational physics. Based on concrete problems, the first part discusses numerical differentiation and integration, as well as the treatment of ordinary differential equations. This is extended by a brief introduction to the numerics of partial differential equations. The second part deals with the generation of random numbers, summarizes the basics of stochastics, and subsequently introduces Monte-Carlo (MC) methods. Specific emphasis is on MARKOV chain MC algorithms. The final two chapters discuss data analysis and stochastic optimization. All this is again motivated and augmented by applications from physics. In addition, the book offers a number of appendices to provide the reader with information on topics not discussed in the main text. Numerous problems with worked-out solutions, chapter introductions and summaries, together with a clear and application-oriented style support the reader. Ready to use C++ codes are provided online.
An Introduction To Computational Physics
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Author : Tao Pang
language : en
Publisher: Cambridge University Press
Release Date : 2006-01-19
An Introduction To Computational Physics written by Tao Pang and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-01-19 with Science categories.
Thoroughly revised for its second edition, this advanced textbook provides an introduction to the basic methods of computational physics, and an overview of progress in several areas of scientific computing by relying on free software available from CERN. The book begins by dealing with basic computational tools and routines, covering approximating functions, differential equations, spectral analysis, and matrix operations. Important concepts are illustrated by relevant examples at each stage. The author also discusses more advanced topics, such as molecular dynamics, modeling continuous systems, Monte Carlo methods, genetic algorithm and programming, and numerical renormalization. It includes many more exercises. This can be used as a textbook for either undergraduate or first-year graduate courses on computational physics or scientific computation. It will also be a useful reference for anyone involved in computational research.
Methods In Computational Molecular Physics
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Author : Geerd H.F. Diercksen
language : en
Publisher: Springer
Release Date : 1983-08-31
Methods In Computational Molecular Physics written by Geerd H.F. Diercksen and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1983-08-31 with Science categories.
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.