Computational Quantum Mechanics
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Computational Quantum Mechanics
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Author : Joshua Izaac
language : en
Publisher: Springer
Release Date : 2019-02-15
Computational Quantum Mechanics written by Joshua Izaac and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-02-15 with Science categories.
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.
New Methods In Computational Quantum Mechanics
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Author : Ilya Prigogine
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
New Methods In Computational Quantum Mechanics written by Ilya Prigogine 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 2009-09-09 with Science categories.
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
Computational Physics
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Author : Devang Patil
language : en
Publisher: Educohack Press
Release Date : 2025-02-20
Computational Physics written by Devang Patil and has been published by Educohack Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-20 with Science categories.
"Computational Physics: Basic Concepts" serves as an indispensable guide for students, researchers, and enthusiasts exploring the intersection of physics and computational methods. This book offers a comprehensive exploration of the fundamental principles of computational physics, providing a solid foundation to tackle complex problems in various branches of physics. The book begins by elucidating the foundational principles and theoretical underpinnings essential for effective computational simulations. It covers a variety of numerical techniques, including finite difference methods and Monte Carlo simulations, with practical examples and applications. Recognizing the importance of coding skills, it includes a section on programming tailored for physicists, teaching readers to implement numerical algorithms using popular programming languages. "Computational Physics: Basic Concepts" extends its coverage to diverse branches of physics such as classical mechanics, electromagnetism, quantum mechanics, and statistical physics, illustrating the versatility of computational techniques. Each chapter includes problem-solving exercises designed to reinforce understanding and enhance computational skills. Techniques for data visualization and interpretation are discussed, enabling effective communication of findings. The book also shares practical tips and best practices to optimize computational workflows and avoid common pitfalls. Whether you're a student new to computational physics or a seasoned researcher, "Computational Physics: Basic Concepts" provides a thorough and accessible resource for mastering the essential elements of this dynamic field.
Computational Quantum Mechanics For Materials Engineers
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Author : Levente Vitos
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-08-10
Computational Quantum Mechanics For Materials Engineers written by Levente Vitos 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 2007-08-10 with Technology & Engineering categories.
Forcenturies,composersandmusicianssuccessfullycomplementedeachother. Composers provided humanity with superb compositions, and musicians have been making attempts to vivify the mysterious staves. Great performances, thosethatmanagedtocreatetheexpectedorsometimesunexpectedemotions, always captivated the audience and broke fresh ground for new artworks. The present work belongs to the world of “instrumentalists” and ventures upon creating new perspectives within the ?eld of electronic structure of solid materials. We also have our own great “composers”, such as Walter Kohn and Ole Krogh Andersen. Kohn established the Density Functional theory, the most elegant and useful formulation of the many electron problem, and for that he deservedly won the highest award within the scienti?c world. - dersen created e?cient tools to solve the basic Density Functional equations for solids. Today, his theories are widely used in computational materials science. In January 1997, Andersen, looking for experts within the ?eld, c- tacted Hans Lomholt Skriver’s group in Lyngby, and asked then to vivify his latest tool belonging to the third generation mu?n-tin methods. Since then, many new incarnations of these methods have come to light. This monograph revealsanimplementationofoneoftheoriginalapproaches,namelytheExact Mu?n-Tin Orbitals (EMTO) method. Today theoretical condensed matter physics, besides its fundamental m- sion to facilitate the understanding of the properties of solid materials at the atomic level, also strives to predict useful quantitative and qualitative data for the development of high-performance materials. Computational quantum mechanics brings an increasing demand for new techniques, which make t- oretical investigations more handleable bytoday’s computers.
Advances In Quantum Chemistry
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Author :
language : en
Publisher: Academic Press
Release Date : 1997-03-20
Advances In Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-03-20 with Science categories.
Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.
Computational Quantum Chemistry Ii The Group Theory Calculator
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Author : Charles M. Quinn
language : en
Publisher: Elsevier
Release Date : 2010-07-26
Computational Quantum Chemistry Ii The Group Theory Calculator written by Charles M. Quinn and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-07-26 with Science categories.
Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows TM application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science.The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication.* A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology* A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems* Valuable companion for instructors, designers and students* Contains powerful calculators that are simple to use and do not require detailed knowledge for their application
Computational Quantum Chemistry
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Author : Ram Yatan Prasad
language : en
Publisher: CRC Press
Release Date : 2021-03-10
Computational Quantum Chemistry written by Ram Yatan Prasad and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-10 with Science categories.
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.
Explorations In Quantum Computing
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Author : Colin P. Williams
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-12-07
Explorations In Quantum Computing written by Colin P. Williams 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 2010-12-07 with Computers categories.
By the year 2020, the basic memory components of a computer will be the size of individual atoms. At such scales, the current theory of computation will become invalid. "Quantum computing" is reinventing the foundations of computer science and information theory in a way that is consistent with quantum physics - the most accurate model of reality currently known. Remarkably, this theory predicts that quantum computers can perform certain tasks breathtakingly faster than classical computers – and, better yet, can accomplish mind-boggling feats such as teleporting information, breaking supposedly "unbreakable" codes, generating true random numbers, and communicating with messages that betray the presence of eavesdropping. This widely anticipated second edition of Explorations in Quantum Computing explains these burgeoning developments in simple terms, and describes the key technological hurdles that must be overcome to make quantum computers a reality. This easy-to-read, time-tested, and comprehensive textbook provides a fresh perspective on the capabilities of quantum computers, and supplies readers with the tools necessary to make their own foray into this exciting field. Topics and features: concludes each chapter with exercises and a summary of the material covered; provides an introduction to the basic mathematical formalism of quantum computing, and the quantum effects that can be harnessed for non-classical computation; discusses the concepts of quantum gates, entangling power, quantum circuits, quantum Fourier, wavelet, and cosine transforms, and quantum universality, computability, and complexity; examines the potential applications of quantum computers in areas such as search, code-breaking, solving NP-Complete problems, quantum simulation, quantum chemistry, and mathematics; investigates the uses of quantum information, including quantum teleportation, superdense coding, quantum data compression, quantum cloning, quantum negation, and quantum cryptography; reviews the advancements made towards practical quantum computers, covering developments in quantum error correction and avoidance, and alternative models of quantum computation. This text/reference is ideal for anyone wishing to learn more about this incredible, perhaps "ultimate," computer revolution. Dr. Colin P. Williams is Program Manager for Advanced Computing Paradigms at the NASA Jet Propulsion Laboratory, California Institute of Technology, and CEO of Xtreme Energetics, Inc. an advanced solar energy company. Dr. Williams has taught quantum computing and quantum information theory as an acting Associate Professor of Computer Science at Stanford University. He has spent over a decade inspiring and leading high technology teams and building business relationships with and Silicon Valley companies. Today his interests include terrestrial and Space-based power generation, quantum computing, cognitive computing, computational material design, visualization, artificial intelligence, evolutionary computing, and remote olfaction. He was formerly a Research Scientist at Xerox PARC and a Research Assistant to Prof. Stephen W. Hawking, Cambridge University.
Computational Quantum Mechanics For Nuclear Physics
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Author : David J. Dean
language : en
Publisher: Chapman and Hall/CRC
Release Date : 2015-05-15
Computational Quantum Mechanics For Nuclear Physics written by David J. Dean and has been published by Chapman and Hall/CRC this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-15 with Science categories.
The quantum nuclear many-body problem lies at the heart of low-energy nuclear physics and represents a fundamental challenge to our understanding of the universe. This book presents various many-body techniques used to describe nuclei from the basic interactions among nucleons. It provides a brief description of modern nuclear forces and their application in finite nuclei. It also includes an overview of several many-body techniques used in the field, including quantum Monte Carlo, configuration interaction, and coupled cluster methods. The book covers the key algorithms necessary to build out and/or use computer codes for simple problems. It also focuses on important high-performance computing aspects, modern computing languages, parallelization methods and libraries, and basic quantum many-body training.
New Methods In Computational Quantum Mechanics Volume 93
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Author : Ilya Prigogine
language : en
Publisher: Wiley-Interscience
Release Date : 1997-06-02
New Methods In Computational Quantum Mechanics Volume 93 written by Ilya Prigogine and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-06-02 with Science categories.
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.