Computational Exercise: Introduction to Quantum Dynamical Simulations

Sølve Selstø

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.

David M. Ceperley

Albert S. Thie

Nouredine Zettili

Preface. 1. Origins of Quantum Physics. 1.1 Historical Note. 1.2 Particle Aspect of Radiation. 1.3 Wave Aspect of Particles. 1.4 Particles versus Waves. 1.5 Indeterministic Nature of the Microphysical World. 1.6 Atomic Transitions and Spectroscopy. 1.7 Quantization Rules. 1.8 Wave Packets. 1.9 Concluding Remarks. 1.10 Solved Problems. Exercises. 2. Mathematical Tools of Quantum Mechanics. 2.1 Introduction. 2.2 The Hilbert Space and Wave Functions. 2.3 Dirac Notation. 2.4 Operators. 2.5 Representation in Discrete Bases. 2.6 Representation in Continuous Bases. 2.7 Matrix and Wave Mechanics. 2.8 Concluding Remarks. 2.9 Solved Problems. Exercises. 3. Postulates of Quantum Mechanics. 3.1 Introduction. 3.2 The Basic Postulates of Quantum Mechanics. 3.3 The State of a System. 3.4 Observables and Operators. 3.5 Measurement in Quantum Mechanics. 3.6 Time Evolution of the System's State. 3.7 Symmetries and Conservation Laws. 3.8 Connecting Quantum to Classical Mechanics. 3.9 Solved Problems. Exercises. 4. One-Dimensional Problems. 4.1 Introduction. 4.2 Properties of One-Dimensional Motion. 4.3 The Free Particle: Continuous States. 4.4 The Potential Step. 4.5 The Potential Barrier and Well. 4.6 The Infinite Square Well Potential. 4.7 The Finite Square Well Potential. 4.8 The Harmonic Oscillator. 4.9 Numerical Solution of the Schrodinger Equation. 4.10 Solved Problems. Exercises. 5. Angular Momentum. 5.1 Introduction. 5.2 Orbital Angular Momentum. 5.3 General Formalism of Angular Momentum. 5.4 Matrix Representation of Angular Momentum. 5.5 Geometrical Representation of Angular Momentum. 5.6 Spin Angular Momentum. 5.7 Eigen functions of Orbital Angular Momentum. 5.8 Solved Problems. Exercises. 6. Three-Dimensional Problems. 6.1 Introduction. 6.2 3D Problems in Cartesian Coordinates. 6.3 3D Problems in Spherical Coordinates. 6.4 Concluding Remarks. 6.5 Solved Problems. Exercises. 7. Rotations and Addition of Angular Momenta. 7.1 Rotations in Classical Physics. 7.2 Rotations in Quantum Mechanics. 7.3 Addition of Angular Momenta. 7.4 Scalar, Vector and Tensor Operators. 7.5 Solved Problems. Exercises. 8. Identical Particles. 8.1 Many-Particle Systems. 8.2 Systems of Identical Particles. 8.3 The Pauli Exclusion Principle. 8.4 The Exclusion Principle and the Periodic Table. 8.5 Solved Problems. Exercises. 9. Approximation Methods for Stationary States. 9.1 Introduction. 9.2 Time-Independent Perturbation Theory. 9.3 The Variational Method. 9.4 The Wentzel Kramers Brillou in Method. 9.5 Concluding Remarks. 9.6 Solved Problems. Exercises. 10. Time-Dependent Perturbation Theory. 10.1 Introduction. 10.2 The Pictures of Quantum Mechanics. 10.3 Time-Dependent Perturbation Theory. 10.4 Adiabatic and Sudden Approximations. 10.5 Interaction of Atoms with Radiation. 10.6 Solved Problems. Exercises. 11. Scattering Theory. 11.1 Scattering and Cross Section. 11.2 Scattering Amplitude of Spinless Particles. 11.3 The Born Approximation. 11.4 Partial Wave Analysis. 11.5 Scattering of Identical Particles. 11.6 Solved Problems. Exercises. A. The Delta Function. A.1 One-Dimensional Delta Function. A.2 Three-Dimensional Delta Function. B. Angular Momentum in Spherical Coordinates. B.1 Derivation of Some General. B.2 Gradient and Laplacianin Spherical Coordinates. B.3 Angular Momentum in Spherical Coordinates. C. Computer Code for Solving the Schrodinger Equation. Index.

Phillip Kaye, Raymond Laflamme, Michele Mosca

This concise, accessible text provides a thorough introduction to quantum computing - an exciting emergent field at the interface of the computer, engineering, mathematical and physical sciences. Aimed at advanced undergraduate and beginning graduate students in these disciplines, the text is technically detailed and is clearly illustrated throughout with diagrams and exercises. Some prior knowledge of linear algebra is assumed, including vector spaces and inner products. However, prior familiarity with topics such as tensor products and spectral decomposition is not required, as the necessary material is reviewed in the text.

Linda Sansoni