"Molecular and Materials Modelling" introduces the basic techniques to interpret experiments with contemporary atomistic simulation. These techniques include force fields or density functional theory (DFT) based molecular dynamics and Monte Carlo. Structural and electronic properties, thermodynamic and kinetic quantities, and various spectroscopies will be simulated for nanoscale systems.
The ability to select a suitable atomistic approach to model a nanoscale system, and to employ a simulation package to compute quantities providing a theoretically sound explanation of a given experiment. This includes knowledge of empirical force fields and insight in electronic structure theory, in particular density functional theory (DFT). Understanding the advantages of Monte Carlo and molecular dynamics (MD), and how these simulation methods can be used to compute various static and dynamic material properties. Basic understanding on how to simulate different spectroscopies (IR, STM, X-ray, UV/VIS). Performing a basic computational experiment: interpreting the experimental input, choosing theory level and model approximations, performing the calculations, collecting and representing the results, discussing the comparison to the experiment.
A script will be made available.
D. Frenkel and B. Smit, Understanding Molecular Simulations, Academic Press, 2002.
M. P. Allen and D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press 1990.
Andrew R. Leach, Molecular Modelling, principles and applications, Pearson, 2001
Performance assessment information (valid until the course unit is held again)