The advent of computers has revolutionized the approach toward understanding chemsitry at a fundamental level far beyond what is capable with traditional pen and paper. Advanced Theoretical chemistry spans a wide range of theoretical and computational methods applied to chemical and biological systems including the development and application of quantum chemical and molecular mechanics simulation methods to diverse topics such as dynamic processes involved in the formation of nanomaterials; structures, dynamics and transport of ions through biological membranes; basic processes of electron-driven chemistry; biological electron and proton transfer processes; bonding and electronic structures of unusual inorganic and organic molecules; mechanisms of organic and organometallic reactions; and rational drug design.
A description of Molecular Dynamics and Monte Carlo techniques will be given, with emphasis on ab-initio simulation techniques based on Density Functional Theory, and focus on nanoscience applications.
Quantum chemistry methods, including Hartree-Fock and correlated methods will be discussed and then electronic structure calculations developed within the condensed matter physics community will be introduced.
An NSF funded Project