Reinhard Maurer

2TM-MDEF with phonon coupling

2

Here a proposal for a feature enhancement: My understanding is that @oadoug and @jamesgardner1421 have already implemented a 2TM-MDEF dynamics approach, so given a T_el(t) profile, MDEF dynamics can be...

Just an idea: DFTB+ can be compiled in library mode and one can interact with DFTB+ which exposes many important variables. This is currently being explored in the context of...

Tutorial and Documentation for on-the-fly MDEF

1

We discussed that it would be nice to also showcase that the code in principle can perform on the fly dynamics on realistic systems. One way to do that is...

There is a bug in ClassicalMethods/diabatic_mdef.jl, line 65, `function evaluate_friction!` In the WideBandExact case `get_potential` and `get_derivative` takes the wrong quantities. It passes quantities related to the AndersonHolstein model instead...