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Computational Quantum Mechanics
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Book Synopsis Computational Quantum Mechanics by : Joshua Izaac
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.
Book Synopsis Computational Quantum Mechanics for Materials Engineers by : Levente Vitos
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.
Book Synopsis Handbook of Computational Quantum Chemistry by : David B. Cook
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.
Book Synopsis Computational Quantum Chemistry by : Ram Yatan Prasad
Download or read book Computational Quantum Chemistry written by Ram Yatan Prasad and published by CRC Press. This book was released on 2021-03-10 with total page 715 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.
Book Synopsis Computational Physics by : Philipp Scherer
Download or read book Computational Physics written by Philipp Scherer and published by Springer Science & Business Media. This book was released on 2013-07-17 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Quantum Mechanics by : Joshua Izaac
Download or read book Computational Quantum Mechanics written by Joshua Izaac and published by . This book was released on 2018 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.
Book Synopsis Computational Chemistry by : Errol G. Lewars
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Book Synopsis Computational Quantum Chemistry by : Charles M. Quinn
Download or read book Computational Quantum Chemistry written by Charles M. Quinn and published by Elsevier. This book was released on 2002-02-28 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.
Book Synopsis Computational Techniques in Quantum Chemistry and Molecular Physics by : Geerd H.F. Diercksen
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.
Book Synopsis New Methods in Computational Quantum Mechanics by : Ilya Prigogine
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
Book Synopsis Quantum Computation and Quantum Information by : Michael A. Nielsen
Download or read book Quantum Computation and Quantum Information written by Michael A. Nielsen and published by Cambridge University Press. This book was released on 2010-12-09 with total page 709 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the most cited books in physics of all time, Quantum Computation and Quantum Information remains the best textbook in this exciting field of science. This 10th anniversary edition includes an introduction from the authors setting the work in context. This comprehensive textbook describes such remarkable effects as fast quantum algorithms, quantum teleportation, quantum cryptography and quantum error-correction. Quantum mechanics and computer science are introduced before moving on to describe what a quantum computer is, how it can be used to solve problems faster than 'classical' computers and its real-world implementation. It concludes with an in-depth treatment of quantum information. Containing a wealth of figures and exercises, this well-known textbook is ideal for courses on the subject, and will interest beginning graduate students and researchers in physics, computer science, mathematics, and electrical engineering.
Author :National Academies of Sciences, Engineering, and Medicine Publisher :National Academies Press ISBN 13 :030947969X Total Pages :273 pages Book Rating :4.3/5 (94 download)
Book Synopsis Quantum Computing by : National Academies of Sciences, Engineering, and Medicine
Download or read book Quantum Computing written by National Academies of Sciences, Engineering, and Medicine and published by National Academies Press. This book was released on 2019-04-27 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics, the subfield of physics that describes the behavior of very small (quantum) particles, provides the basis for a new paradigm of computing. First proposed in the 1980s as a way to improve computational modeling of quantum systems, the field of quantum computing has recently garnered significant attention due to progress in building small-scale devices. However, significant technical advances will be required before a large-scale, practical quantum computer can be achieved. Quantum Computing: Progress and Prospects provides an introduction to the field, including the unique characteristics and constraints of the technology, and assesses the feasibility and implications of creating a functional quantum computer capable of addressing real-world problems. This report considers hardware and software requirements, quantum algorithms, drivers of advances in quantum computing and quantum devices, benchmarks associated with relevant use cases, the time and resources required, and how to assess the probability of success.
Book Synopsis Lectures on Quantum Computing, Thermodynamics and Statistical Physics by : Mikio Nakahara
Download or read book Lectures on Quantum Computing, Thermodynamics and Statistical Physics written by Mikio Nakahara and published by World Scientific. This book was released on 2013 with total page 199 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of lecture notes from the Symposium on Quantum Computing, Thermodynamics, and Statistical Physics, held at Kinki University in March 2012. Quantum information theory has a deep connection with statistical physics and thermodynamics. This volume introduces some of the topics on interface among the mentioned fields. Subjects included in the lecture notes include quantum annealing method, nonequilibrium thermodynamics and spin glass theory, among others. These subjects were presented with much emphasis put in its relevance in quantum information theory. These lecture notes are prepared in a self-contained manner so that a reader with modest background may understand the subjects.
Book Synopsis Computational Methods in Classical and Quantum Physics by : Michael Buchanan Hooper
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:
Book Synopsis Advanced Quantum Mechanics by : Rainer Dick
Download or read book Advanced Quantum Mechanics written by Rainer Dick and published by Springer Science & Business Media. This book was released on 2012-01-11 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Quantum Mechanics: Materials and Photons is a textbook which emphasizes the importance of advanced quantum mechanics for materials science and all experimental techniques which employ photon absorption, emission, or scattering. Important aspects of introductory quantum mechanics are covered in the first seven chapters to make the subject self-contained and accessible for a wide audience. The textbook can therefore be used for advanced undergraduate courses and introductory graduate courses which are targeted towards students with diverse academic backgrounds from the Natural Sciences or Engineering. To enhance this inclusive aspect of making the subject as accessible as possible, Appendices A and B also provide introductions to Lagrangian mechanics and the covariant formulation of electrodynamics. Other special features include an introduction to Lagrangian field theory and an integrated discussion of transition amplitudes with discrete or continuous initial or final states. Once students have acquired an understanding of basic quantum mechanics and classical field theory, canonical field quantization is easy. Furthermore, the integrated discussion of transition amplitudes naturally leads to the notions of transition probabilities, decay rates, absorption cross sections and scattering cross sections, which are important for all experimental techniques that use photon probes. Quantization is first discussed for the Schrödinger field before the relativistic Maxwell, Klein-Gordon and Dirac fields are quantized. Quantized Schrödinger field theory is not only important for condensed matter physics and materials science, but also provides the easiest avenue to general field quantization and is therefore also useful for students with an interest in nuclear and particle physics. The quantization of the Maxwell field is performed in Coulomb gauge. This is the appropriate and practically most useful quantization procedure in condensed matter physics, chemistry, and materials science because it naturally separates the effects of Coulomb interactions, exchange interactions, and photon scattering. The appendices contain additional material that is usually not found in standard quantum mechanics textbooks, including a completeness proof of eigenfunctions of one-dimensional Sturm-Liouville problems, logarithms of matrices, and Green's functions in different dimensions.
Book Synopsis Quantum Computing Since Democritus by : Scott Aaronson
Download or read book Quantum Computing Since Democritus written by Scott Aaronson and published by Cambridge University Press. This book was released on 2013-03-14 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: Takes students and researchers on a tour through some of the deepest ideas of maths, computer science and physics.
Book Synopsis Numerical Recipes in Quantum Information Theory and Quantum Computing by : M.S. Ramkarthik
Download or read book Numerical Recipes in Quantum Information Theory and Quantum Computing written by M.S. Ramkarthik and published by CRC Press. This book was released on 2021-09-12 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first of a kind textbook provides computational tools in Fortran 90 that are fundamental to quantum information, quantum computing, linear algebra and one dimensional spin half condensed matter systems. Over 160 subroutines are included, and the numerical recipes are aided by detailed flowcharts. Suitable for beginner and advanced readers alike, students and researchers will find this textbook to be a helpful guide and a compendium. Key Features: Includes 160 subroutines all of which can be used either as a standalone program or integrated with any other main program without any issues. Every parameter in the input, output and execution has been provided while keeping both beginner and advanced users in mind. The output of every program is explained thoroughly with detailed examples. A detailed dependency chart is provided for every recipe.
