Electronic friction calculators
To run molecular dynamics with electronic friction, we need a ground state potential as described in MLIP-calculators page. However, to include nonadiabatic effects in our dynamics, we also need electronic friction tensor (EFT). Within NQCDynamics.jl environment this can be done using EFT connector FrictionProviders.jl. FrictionProviders.jl allows connecting EFT ML models or cube files to molecular dynamics code for orbital dependent friction (ODF) and local density friction approximation (LDFA). In this section, we will show examples of including different FrictionProviders.jl calculators into NQCDynamics.jl dynamical infrastructure.
The instructions on loading EFT models are shown here: