Description
UNIVERSITY SCIENCE BOOKS Introduction to Computational Physical Chemistry by Joshua Schrier
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. Chapter 1: The Particle-In-A-Box.- Chapter 2: The Finite Difference Method: Bound States.- Chapter 3: The Finite Difference Method: Tunneling.- Chapter 4: Variational Method.- Chapter 5: Hartree-Fock Self-Consistent-Field.- Chapter 6: Huckel Molecular Orbital Theory.- Chapter 7: Quantum Theory of Solids.- Chapter 8: Quantum Monte Carlo.- Chapter 9: Energy Levels of Non-interacting Molecules.- Chapter 10: Classical Gas Laws.- Chapter 11: The Metropolis Monte Carlo Method.- Chapter 12: The 2D Ising Model.- Chapter 13: Applications of the Ising Model.- Chapter 14: Molecular Dynamics.- Chapter 15: Kinetics