Computational Quantum Mechanics PDF Download
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Author: Joshua Izaac
Publisher: Springer
ISBN: 3319999303
Category : Science
Languages : en
Pages : 494
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Book Description
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.
Author: Joshua Izaac
Publisher: Springer
ISBN: 3319999303
Category : Science
Languages : en
Pages : 494
Get Book Here
Book Description
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.
Author: Levente Vitos
Publisher: Springer Science & Business Media
ISBN: 1846289513
Category : Technology & Engineering
Languages : en
Pages : 237
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Book Description
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.
Author: Errol G. Lewars
Publisher: Springer Science & Business Media
ISBN: 0306483912
Category : Science
Languages : en
Pages : 474
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Book Description
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.
Author: Ram Yatan Prasad
Publisher: CRC Press
ISBN: 100034469X
Category : Science
Languages : en
Pages : 715
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Book Description
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.
Author: David B. Cook
Publisher: Courier Corporation
ISBN: 0486443078
Category : Science
Languages : en
Pages : 852
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Book Description
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.
Author: Caio Lima Firme
Publisher: CRC Press
ISBN: 1000609812
Category : Science
Languages : en
Pages : 462
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Book Description
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.
Author: Michael A. Nielsen
Publisher: Cambridge University Press
ISBN: 1139495488
Category : Science
Languages : en
Pages : 709
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Book Description
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: Steven M. Bachrach
Publisher: John Wiley & Sons
ISBN: 1118291921
Category : Science
Languages : en
Pages : 653
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Book Description
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Author: Ahmed A. Shabana
Publisher: Cambridge University Press
ISBN: 1139505424
Category : Science
Languages : en
Pages : 341
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Book Description
This second edition presents the theory of continuum mechanics using computational methods. The text covers a broad range of topics including general problems of large rotation and large deformations and the development and limitations of finite element formulations in solving such problems. Dr Shabana introduces theories on motion kinematics, strain, forces and stresses and goes on to discuss linear and nonlinear constitutive equations, including viscoelastic and plastic constitutive models. General nonlinear continuum mechanics theory is used to develop small and large finite element formulations which correctly describe rigid body motion for use in engineering applications. This second edition features a new chapter that focuses on computational geometry and finite element analysis. This book is ideal for graduate and undergraduate students, professionals and researchers who are interested in continuum mechanics.
Author: Tao Pang
Publisher: Cambridge University Press
ISBN: 9780521825696
Category : Computers
Languages : en
Pages : 414
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Book Description
This advanced textbook provides an introduction to the basic methods of computational physics.
