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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.
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.
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.
This is an introductory textbook on computational methods and techniques intended for undergraduates at the sophomore or junior level in the fields of science, mathematics, and engineering. It provides an introduction to programming languages such as FORTRAN 90/95/2000 and covers numerical techniques such as differentiation, integration, root finding, and data fitting. The textbook also entails the use of the Linux/Unix operating system and other relevant software such as plotting programs, text editors, and mark up languages such as LaTeX. It includes multiple homework assignments.
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.
This advanced textbook provides an introduction to the basic methods of computational physics.
In the 1990's it was realized that quantum physics has some spectacular applications in computer science. This book is a concise introduction to quantum computation, developing the basic elements of this new branch of computational theory without assuming any background in physics. It begins with an introduction to the quantum theory from a computer-science perspective. It illustrates the quantum-computational approach with several elementary examples of quantum speed-up, before moving to the major applications: Shor's factoring algorithm, Grover's search algorithm, and quantum error correction. The book is intended primarily for computer scientists who know nothing about quantum theory, but will also be of interest to physicists who want to learn the theory of quantum computation, and philosophers of science interested in quantum foundational issues. It evolved during six years of teaching the subject to undergraduates and graduate students in computer science, mathematics, engineering, and physics, at Cornell University.
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.
This modern textbook offers an introduction to Quantum Mechanics as a theory that underlies the world around us, from atoms and molecules to materials, lasers, and other applications. The main features of the book are: Emphasis on the key principles with minimal mathematical formalism Demystifying discussions of the basic features of quantum systems, using dimensional analysis and order-of-magnitude estimates to develop intuition Comprehensive overview of the key concepts of quantum chemistry and the electronic structure of solids Extensive discussion of the basic processes and applications of light-matter interactions Online supplement with advanced theory, multiple-choice quizzes, etc.
The authors provide an introduction to quantum computing. Aimed at advanced undergraduate and beginning graduate students in these disciplines, this text is illustrated with diagrams and exercises.