Seminar 10th May 2013 4 p.m. 27/2001
'Computational Photochemistry in Action: Charges, Crossings and Control
Dr Michael Bearpark
Department of Chemistry, Imperial College London
- Categories
- AMBER, Bioinformatics, Biomathematics, Biomechanics, C, CAESAR, CASTEP, Cloud computing, Complex Systems, Computer Science, COMSOL, CVS, Developmental Biology, Digital Economy, e-Research, Education, Evolution, FFT, Finite differences, Finite elements, Fortran, Game Theory, GAMESS(US), GPU, GPU-libs, HECToR, HPC, HPCx, IfLS, Iridis, Linux, Mac OS X, Molecular Dynamics, Monte Carlo, Multi-core, Multi-physics, Multi-scale, Multigrid solvers, Multipole methods, NWCHEM, Optimisation, Pervasive computing, Photonics, QCD, Quantum Chemistry, Quantum Computation, Quantum Dynamics, Scientific Computing, Software Engineering, Structural dynamics, SVN, Symbolic calculation, Visualisation, VMD, Wave propagation, Xmgrace
- Submitter
- Chris-Kriton Skylaris
Dr Mike Bearpark
Abstract
Levels of theory - systematic hierarchies of computational approximations, useful in their own right - were central to the development and widespread adoption of electronic structure theory calculations in chemistry. Through examples drawn from ultrafast science, biomolecular spectroscopy and astrochemistry, this talk will explore the extent to which levels of theory can be identified for calculating molecular excited states. Realistically describing geometry changes following electronic excitation, including those leading to extended conical intersection seams, are central to this work.