Introduction to Computational Physical Chemistry

1. Auflage 2017
ISBN: 978-1-938787-90-4
Verlag: Scion Publishing Ltd - IPSUK

Buch, Englisch, 520 Seiten, Format (B × H): 213 mm x 261 mm, Gewicht: 1196 g

Reihe: University Science Books

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.

Autoren/Hrsg.

Schrier, Joshua

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie

Inhaltsverzeichnis

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

Über Autor(innen)

Joshua Schrier is an Associate Professor of Chemistry at Haverford College. He received bachelor's degrees in chemistry and biochemistry from St. Peter's College, and a PhD in theoretical physical chemistry from UC Berkeley in 2005. He was the Luis W. Alvarez Postdoctoral Fellow in Computational Sciences at Lawrence Berkeley National Laboratory until joining Haverford College in 2008. Schrier is a Fulbright Scholar who has received a number of awards including the Henry Dreyfus Teacher-Scholar Award, the Research Corporation for Scientific Achievement-Cottrell College Science Award, and the American Chemical Society/Petroleum Research Fund Undergraduate New Investigator Award. He has published 45 papers, including 21 with undergraduate co-authors. This is his first book.