  A large share of today's HPC workloads is used for Ab-Initio Molecular
Dynamics (AIMD) simulations, where the interatomic forces are computed
on-the-fly by means of accurate electronic structure calculations. They are
computationally intensive and thus constitute an interesting application class
for energy-efficient hardware accelerators such as FPGAs. In this paper, we
investigate the potential of offloading 3D Fast Fourier Transformations (FFTs)
as a critical routine of plane-wave-based electronic structure calculations to
FPGA and in conjunction demonstrate the tolerance of these simulations to lower
precision computations.
