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 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 Chemistry written by Charles M. Quinn and published by Elsevier. This book was released on 2002-02-28 with total page 237 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.
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 454 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.
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 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 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 284 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. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
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.
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.
Download or read book Quantum Mechanics written by Caio Lima Firme and published by CRC Press. This book was released on 2022-06-16 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: Main features: i) A different approach for teaching Quantum Mechanics encompassing old quantum mechanics, matrix mechanics and wave mechanics in a historical perspective which helps to consolidate most important concepts of Quantum Mechanics; ii) Original information from the most important papers of Quantum Mechanics; iii) Derivation of all important equations of Quantum Mechanics, for example, Heisenberg’s uncertainty principle, de Broglie’s wave-particle duality, Schrödinger’s wave equation, etc., showing their interrelations through Dirac’s equations and other applications of matrix and wave mechanics; iv) Comprehensive mathematical support for the understanding of Quantum Mechanics; derivation of all equations make reading easier; v) The illustrations of the book cover examples, exercises and do-it-yourself activities; vi) Fundamentals of Fortran and numerical calculation along with the source codes for numerical solutions of several mathematical and quantum problems. All source codes are in the author’s site: (https://www.fortrancodes.com/); vii) Chapters devoted to linear algebra and differential equations applied to quantum mechanics and their numerical solutions; viii) Complete solution for the one-electron and two-electron problems using Schrödinger’s time independent equation along with their source codes.
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.
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.
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.
Download or read book A Computational Introduction to Quantum Physics written by Sølve Selstø and published by Cambridge University Press. This book was released on 2024-04-25 with total page 196 pages. Available in PDF, EPUB and Kindle. Book excerpt: This concise textbook introduces an innovative computational approach to quantum mechanics. Over the course of this engaging and informal book, students are encouraged to take an active role in learning key concepts by working through practical exercises. The book equips readers with some basic methodology and a toolbox of scientific computing methods, so they can use code to simulate and directly visualize how quantum particles behave. The important foundational elements of the wave function and the Schrödinger equation are first introduced, then the text gradually builds up to advanced topics including relativistic, open, and non-Hermitian quantum physics. This book assumes familiarity with basic mathematics and numerical methods, and can be used to support a two-semester advanced undergraduate course. Source code and solutions for every book exercise involving numerical implementation are provided in Python and MATLAB®, along with supplementary data. Additional problems are provided online for instructor use with locked solutions.
Download or read book Applied Computational Physics written by Joseph F. Boudreau and published by Oxford University Press. This book was released on 2018 with total page 936 pages. Available in PDF, EPUB and Kindle. Book excerpt: A textbook that addresses a wide variety of problems in classical and quantum physics. Modern programming techniques are stressed throughout, along with the important topics of encapsulation, polymorphism, and object-oriented design. Scientific problems are physically motivated, solution strategies are developed, and explicit code is presented.
Download or read book An Introduction to Computational Physics written by Tao Pang and published by Cambridge University Press. This book was released on 2006-01-19 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: This advanced textbook provides an introduction to the basic methods of computational physics.
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: 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.
