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 (do-it-yourself) 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, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.
Inhaltsverzeichnis
Preface To the Instructor To the Student
Syntax Coloring Conventions
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. H ¨uckel 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 Index Function Index
