EDAMAME (Ehrenfest DynAMics on Adaptive MEshes) is a massively parallel FORTRAN95 code written by Daniel Dundas of the ASC.
EDAMAME implements a non-adiabatic quantum molecular dynamics approach that combines a time-dependent density functional theory description of electronic dynamics with a classical description of ionic dynamics (at the Ehrenfest level).
The Kohn-Sham equations of TDDFT are solved in real-space 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 all-electron and pseudo-potential calculations are possible.
Built upon an MPI-based communication suite, EDAMAME can run on a wide range of computer
architectures ranging from single processor workstations to large-scale massively parallel processors
such as HECToR, the UK national HPC service.