Trinity College Dublin

Senior Sophister

CH4024 Heterogeneous Catalysis

This Chemistry optional course provides an introduction to heterogeneous catalysis from the historical significance to the effect of everyday life. The course includes the importance of surface area, the kinetics of heterogeneous processes, the definition of activity and selectivity, the types of catalysts, the effects of poisons and promoters. The course concludes with an in depth study of car catalysts from the environmental legislation, through the technological development to the catalytic reactions.

CH4071 High Performance Computing

The course provides an introduction to the topic of high performance computing with two sections consisting of single processor performance and optimisations and parallel computing and programming. This includes computer architecture, memory architecture, code optimisation and profiling, parallel computer design, parallel speedup, message passing interface (MPI), point to point communications collective communications, communicators, basic OpenMP for shared memory parallel programming.

CH4072 Advanced Molecular Dynamics

This course looks in detail at molecular dynamics simulations. Initially the course covers the basic concepts of MD such as the Hamiltonian, energy conservation and the effect of the numerical precision of computers. The various integration formulae used are derived and their relative merits discussed. (verlet, leapfrog, velocity verlet, Gear). The efficient calculation of forces is analysed including short range cut-off, group cutoffs, switching functions and lookup tables. The usefulness and implementation of periodic boundary conditions is discussed with the addition of the nearest image convention, verlet neighbour lists, the cell index method and the treatment of long range electrostatic forces including the Ewald sum. The extension of the simulation to other ensembles and the way this is achieved through the extended system Hamiltonian methods of Nose-Hoover (constant temperature) and Parrinello-Rahman (constant pressure) is discussed. Finally the postprocessing of trajectory files is analysed in terms of average properties and statistical sampling, and for dynamics properties such as the mean square deviation and correlation functions with the addition of multiple time origins.

CH4074 Computational Molecular Quantum Chemistry

This course continues from the Junior Sophister course (CH3064) covering basis sets, accuracy of Hartree-Fock calculations, the definition of correlation, the inclusion of correlation through excited states, configuration interaction, truncated CI, the problem of size extensivity, multi-configurtional SCF, couple cluster theory and Moller-Plesset perturbation theory, density function theory, LDA, GGA, hybrid DFT. The course concludes with a discussion of the accuracy of the various methods when calculating a range of properties.