University Science Books Introduction to Computational Physical Chemistry

This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional “solve a bunch of equations for a very simple model” approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, such as McQuarrie & Simon’s Physical Chemistry: A Molecular Approach, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses. Assumes no computational background. Enables students to build simulations from scratch to reproduce famous literature calculations. Teaches a variety of computational/numerical/simulation methods, applicable to solving chemical problems. Designed to “play well” with McQuarrie & Simon's landmark P CHEM text, but can be used with others as well. Contents PART I. QUANTUM MECHANICS 1. The Particle in a Box 2. The Finite Difference Method: Bound States 3. The Finite Difference Method: Tunneling 4. Variational Method 5. Hartree-Fock Self-Consistent Field 6. Hückel Molecular Orbital Theory 7. Quantum Theory of Solids 8. Density Functional Theory 9. Quantum Monte Carlo PART II. THERMODYNAMICS AND KINETICS 10. Classical Gas Laws 11. The Metropolis Monte Carlo Method 12. The 2D Ising Model 13. Applications of the Ising Model 14. Molecular Dynamics 15. Kinetics PART III. RESOURCES Appendix A. Computer Programming in a Nutshell Appendix B. Data Analysis Appendix C. Energy Levels of Noninteracting Molecules Appendix D. Quantum Chemical Calculations of Vibrational and Rotational Constants