Mathematical models and numerical methods for the simulation of molecular systems
The short course will be held in Room 108, 170 Hope Street. This is the schedule:
Molecular modeling encompasses all theoretical methods and computational techniques used to model the behavior of molecules. The common feature of molecular modeling techniques is the atomistic-level description of the molecular systems. This includes treating atoms as the smallest individual units (as in classical Molecular Dynamics), or explicitly modeling the electrons and nuclei the molecular system is composed of (First-Principle Molecular Simulation for quantum chemistry and materials science). Molecular simulation is widely used in the fields of theoretical, experimental, and industrial chemistry and physics, molecular biology, pharmacology, electronics, and energy production and storage (to name a few), for the study of molecular systems ranging from small chemical systems to large biological molecules and materials. Molecular simulation is also key for the development of the emerging technology of atomic-scale engineering of controllable nanodevices. It will allow to propose de novo design of e.g. new drugs or materials provided that the efficiency of underlying software is accelerated by several orders of magnitude.
The amount of resources devoted to molecular simulation for chemistry and materials science in supercomputing centers often exceeds 40%. The importance of molecular simulation in today’s science was acknowledged by the Nobel prizes in Chemistry awarded in 1998 to W. Kohn "for his development of the density-functional theory" and J.A. Pople "for his development of computational methods in quantum chemistry", and in 2013 to M. Karplus, M. Levitt and A. Warshel "for the development of multiscale models for complex chemical systems”.
The purpose of this series of lectures in applied maths is to provide some basic notions on models, methods and results that have been achieved recently in this direction