Introduction to Computational Nanoscience and Engineering

The course is aimed at senior-level undergraduate or beginning graduate students interested in molecular simulation techniques. The course introduces fundamental concepts in computational chemistry techniques, covering Hartree-Fock, density functional theory, Monte Carlo, and molecular dynamics. It aims to provide key conceptual understanding of the simulation techniques to investigate atomistic and nanoscale phenomena. The course material is composed of lectures and computer lab exercises. Lecture notes and lab exercises are the culmination of excerpts from various sources, including test books listed below.

Recommended Textbooks on Molecular Simulation and Modeling

• Molecular Modelling: Principles and Applications 2nd Edition by Andrew R. Leach

• Understanding Molecular Simulation 3rd Edition, Daan Frenkel and Berend Smit

• Introduction to Computational Chemistry 3rd Edition, Frank Jensen

• Essentials of Computational Chemistry: Theories and Models, 2nd Edition, Christopher J. Cramer

Recommended Textbooks on Quantum Mechanics and Density Functional Theory

• Introduction to Quantum Mechanics 3rd Edition, David J. Griffiths, Darrel F. Schroeter

• Density Functional Theory: A Practical Introduction 2nd Edition, David S. Sholl, Janice A. Steckel

Recommended Textbooks on Chemistry

• Inorganic Chemistry 5th Edition, Gary Miessler, Paul Fischer, Donald Tarr