Atomistic Computer Modeling of Materials (SMA 5107), Spring 2005

Abstract:: This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo.

Computational Quantum Mechanics of Molecular and Extended Systems, Fall 2004

Abstract:: The theoretical frameworks of Hartree-Fock theory and density functional theory are presented as approximate methods to solve the many-electron problem. A variety of ways to incorporate electron correlation are discussed. The application of these techniques to calculate the reactivity and spectroscopic properties of chemical systems, in addition to the thermodynamics and kinetics of chemical processes, is emphasized. This course also focuses on cutting edge methods to sample complex hypersurfaces, for reactions in liquids, catalysts and biological systems.

Abstract:: This course will provide students with the fundamentals of computational problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis will be placed on how to use simulations effectively, intelligently, and cohesively to predict properties that occur at the nanoscale for real systems. The course is designed to present a broad overview of computational nanoscience and is therefore suitable for both experimental and theoretical researchers. While some aspects of the simulation methods such as numerical algorithms will be presented, there will be little if any programming required. Rather, we will emphasize the intelligent application (as opposed to “black box” use) of codes and methods, and the connection between the computer results and the physical properties of the problem.

Abstract:: This course covers the principles of main group (s and p block) element chemistry with an emphasis on synthesis, structure, bonding, and reaction mechanisms.

Abstract:: First term of a theoretical treatment of the physics of solids. Concept of elementary excitations. Symmetry: translational, rotational, and time-reversal invariances: theory of representations. Energy bands: APW, OPW, pseudopotential and LCAO schemes. Survey of electronic structure of metals, semimetals, semiconductors, and insulators. Excitons. Critical points. Response functions. Interactions in the electron gas.