Computational Modelling Group

Seminar  27th April 2012 2 p.m.  34/3001

Computational challenges in wavefunction-based electronic structure theory

Professor Fred Manby
School of Chemistry, University of Bristol

AMBER, Bioinformatics, CASTEP, Complex Systems, CVS, Density functional Theory, Emacs, FFT, Finite differences, Fortran, GPU-libs, HECToR, HPCx, Iridis, Maple, Materials, Mathematica, Metals, Molecular Dynamics, Molecular Mechanics, Monte Carlo, MPI, Multi-physics, Multi-scale, Multigrid solvers, Multipole methods, Nanoscale Assemblies, NWCHEM, OpenMP, Quantum Chemistry, Semiconductors, SVN
Chris-Kriton Skylaris

Professor Fred Manby


Molecular electronic structure theory, apart from providing a range of unbeatably useful tools for chemistry, offers a rich diversity of theoretical, numerical and computational challenges. Representative examples include diagonalization of very large, dense matrices; and solution of sets of thousands of coupled, non-linear equations. In this talk I'll introduce two of the key theories in this area: the familiar Hartree-Fock approach, and the coupled-cluster approach to post-Hartree-Fock treatment of electron correlation. Then I'll explain how the efficiency of both types of method can be improved through carefully designed approximations and algorithms. Finally I'll summarise my views on the main challenges in this area.