Download or read book New Methods in Computational Quantum Mechanics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 812 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Download or read book New Methods in Computational Quantum Mechanics Volume 93 written by Ilya Prigogine and published by Wiley-Interscience. This book was released on 1997-06-02 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. Supplemented with more than 150 illustrations, this volume provides evaluations of a broad range of methods, including: Quantum Monte Carlo methods in chemistry Monte Carlo methods for real-time path integration The Redfield equation in condensed-phase quantum dynamics Multiconfigurational perturbation theory—applications in electronic spectroscopy Electronic structure calculations for molecules containing transition metals And more.

Download or read book Computational Quantum Mechanics for Materials Engineers written by Levente Vitos and published by Springer Science & Business Media. This book was released on 2007-08-10 with total page 237 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.

Download or read book Computational Quantum Mechanics written by Joshua Izaac and published by Springer. This book was released on 2019-02-15 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics undergraduate courses mostly focus on systems with known analytical solutions; the finite well, simple Harmonic, and spherical potentials. However, most problems in quantum mechanics cannot be solved analytically. This textbook introduces the numerical techniques required to tackle problems in quantum mechanics, providing numerous examples en route. No programming knowledge is required – an introduction to both Fortran and Python is included, with code examples throughout. With a hands-on approach, numerical techniques covered in this book include differentiation and integration, ordinary and differential equations, linear algebra, and the Fourier transform. By completion of this book, the reader will be armed to solve the Schrödinger equation for arbitrarily complex potentials, and for single and multi-electron systems.

Download or read book New Methods in Computational Quantum Mechanics Volume 93 written by Ilya Prigogine and published by Wiley-Interscience. This book was released on 1996-04-25 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-KE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa

Download or read book New Methods in Quantum Theory written by C.A. Tsipis and published by Springer. This book was released on 1996-02-29 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Research Workshop, Halkidiki, Greece, May 14-19, 1995

Download or read book Computational Methods In Quantum Chemistry Volume 2 Quantum Chemistry written by Myron W Evans and published by World Scientific. This book was released on 1996-07-04 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy.Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO,Xα; and ab initio methods.This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest.The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines.

Download or read book Handbook of Computational Quantum Chemistry written by David B. Cook and published by Courier Corporation. This book was released on 2005-08-02 with total page 852 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Download or read book Computational Approaches in Physics written by Maria Fyta and published by Morgan & Claypool Publishers. This book was released on 2016-11-01 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.

Download or read book Methods in Computational Molecular Physics written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Download or read book Computational Methods in Classical and Quantum Physics written by Michael Buchanan Hooper and published by Newman Communications Corporation. This book was released on 1976 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Computational Techniques in Quantum Chemistry and Molecular Physics written by Geerd H.F. Diercksen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Computational Quantum Chemistry written by Masoud Soroush and published by Elsevier. This book was released on 2018-10-16 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. - Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles - Accessibly presents CQC methods applicable to polymerization reactions - Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Download or read book Modern Physics with Modern Computational Methods written by John Morrison and published by Academic Press. This book was released on 2020-10-13 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Physics with Modern Computational Methods, Third Edition presents the ideas that have shaped modern physics and provides an introduction to current research in the different fields of physics. Intended as the text for a first course in modern physics following an introductory course in physics with calculus, the book begins with a brief and focused account of experiments that led to the formulation of the new quantum theory, while ensuing chapters go more deeply into the underlying physics. In this new edition, the differential equations that arise are converted into sets of linear equation or matrix equations by making a finite difference approximation of the derivatives or by using the spline collocation method. MATLAB programs are described for solving the eigenvalue equations for a particle in a finite well and the simple harmonic oscillator and for solving the radial equation for hydrogen. The lowest-lying solutions of these problems are plotted using MATLAB and the physical significance of these solutions are discussed. Each of the later chapters conclude with a description of modern developments. Makes critical topics accessible by illustrating them with simple examples and figures Presents modern quantum mechanical concepts systematically and applies them consistently throughout the book Utilizes modern computational methods with MATLAB programs to solve the equations that arise in physics, and describes the programs and solutions in detail Covers foundational topics, including transition probabilities, crystal structure, reciprocal lattices, and Bloch theorem to build understanding of applications, such as lasers and semiconductor devices Features expanded exercises and problems at the end of each chapter as well as multiple appendices for quick reference

Download or read book Computational Methods for Physics written by Joel Franklin and published by Cambridge University Press. This book was released on 2013-05-23 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is an increasing need for undergraduate students in physics to have a core set of computational tools. Most problems in physics benefit from numerical methods, and many of them resist analytical solution altogether. This textbook presents numerical techniques for solving familiar physical problems where a complete solution is inaccessible using traditional mathematical methods. The numerical techniques for solving the problems are clearly laid out, with a focus on the logic and applicability of the method. The same problems are revisited multiple times using different numerical techniques, so readers can easily compare the methods. The book features over 250 end-of-chapter exercises. A website hosted by the author features a complete set of programs used to generate the examples and figures, which can be used as a starting point for further investigation. A link to this can be found at www.cambridge.org/9781107034303.

Download or read book Methods in Computational Molecular Physics written by Geerd H.F. Diercksen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.