A team from Russia, Dubinko, et al, has successfully utilized MD methods to demonstrate the existence of discrete breathers in NiH systems. This is the next logical step in characterizing realistic 3-D NiH systems, and has the potential to identify atomic configurations that are candidates for an NAE environment.
See the following thread: http://www.quantumgravityresea…allic-hydrides-1.7.19.pdf
Now I can (perhaps) justify investing in a desktop supercomputer, downloading LAMMPS, and start experimenting.
Jeff