EDAMAMEEDAMAME (Ehrenfest DynAMics on Adaptive MEshes) is a massively parallel FORTRAN95 code written by Daniel Dundas of the ASC. EDAMAME implements a nonadiabatic quantum molecular dynamics approach that combines a timedependent density functional theory description of electronic dynamics with a classical description of ionic dynamics (at the Ehrenfest level). The KohnSham equations of TDDFT are solved in realspace on an adaptive finite difference mesh in 3D. This approach gives a high density of grid points near atomic positions, as illustrated below. Illustration of local adaptation around the 12 atoms in the benzene molecule.
Using these adaptation techniques both allelectron and pseudopotential calculations are possible.
Built upon an MPIbased communication suite, EDAMAME can run on a wide range of computer
architectures ranging from single processor workstations to largescale massively parallel processors
such as HECToR, the UK national HPC service.
