We have just been awarded over £0.5m in a Software Infrastructure grant from EPSRC for a project on Beyond Classical Molecular Dynamics: Developing DL_POLY, led by my colleague in Bristol, Prof Neil Allan. This means we will be looking to recruit a talented postdoc in the near future, and informal inquiries – either to me or to Prof Allan – are welcome. This part of the project will focus on a top-quality MPI-parallel implementation of density-functional tight binding (DFTB) for use in DL_POLY and elsewhere. Initial aims will be DFTB (and self-consistent-charge extensions) energies, forces and extrapolation for dynamics, followed by preliminary investigations of DFTB response theory for excited states and excited-state properties.
See here for the advertisement and how to apply.