NQCDynamics.jl
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Draft: Phonon thermostat
Phonon thermostatting in NQCD
Implements MDEF + 2TM with Phonon coupling (https://github.com/NQCD/NQCDynamics.jl/issues/73) by changing Simulation
s to allow the use of different temperatures (either a constant value or function) for each atom by using Thermostat
s, which behave like a Subsystem
(see https://github.com/NQCD/NQCModels.jl/pull/39), applying a temperature to parts of a Simulation
.
Combine with https://github.com/NQCD/NQCModels.jl/pull/39, which introduces Subsystem
s, which apply a Model
exclusively to certain atoms in a Simulation
. These can be combined arbitrarily for Model
types implementing potential
, derivative
or friction
to generate a combined friction matrix for electronic and phononic friction.
ToDo
- [ ] Update documentation for new additions.
- [ ] Demonstrate usage with harmonic oscillator model used to validate implementation.
- [ ] Turn validation examples into unit tests.