Computational Techniques In Quantum Chemistry And Molecular Physics
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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 Techniques In Quantum Chemistry And Molecular Physics
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Author : G. H. F. Diercksen
language : en
Publisher:
Release Date : 1975
Computational Techniques In Quantum Chemistry And Molecular Physics written by G. H. F. Diercksen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1975 with Molecules categories.
Computational Methods In Quantum Chemistry
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Author : Ahmed A. Hasanein
language : en
Publisher: World Scientific
Release Date : 1996
Computational Methods In Quantum Chemistry written by Ahmed A. Hasanein and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.
An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation
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.
Many Body Methods For Atoms Molecules And Clusters
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Author : Jochen Schirmer
language : en
Publisher: Springer
Release Date : 2018-11-02
Many Body Methods For Atoms Molecules And Clusters written by Jochen Schirmer and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-02 with Science categories.
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.
Computational Techniques In Quantum Chemistry And Molecular Physics Proceedings Advanced Study Institute Nato
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Author :
language : en
Publisher:
Release Date :
Computational Techniques In Quantum Chemistry And Molecular Physics Proceedings Advanced Study Institute Nato written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.
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
Computational Techniques In Quantum Chemistry And Molecular Physics
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Author : G. H. F. Diercksen
language : en
Publisher:
Release Date : 1975
Computational Techniques In Quantum Chemistry And Molecular Physics written by G. H. F. Diercksen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1975 with categories.
Application Of Computational Techniques In Pharmacy And Medicine
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Author : Leonid Gorb
language : en
Publisher: Springer
Release Date : 2014-11-07
Application Of Computational Techniques In Pharmacy And Medicine written by Leonid Gorb and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-07 with Science categories.
The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.