Tuesday, 9 July 2013


The new Newton-X paper is out - Newton-X: a surface-hopping program for nonadiabatic molecular dynamics.

Some of the new features are:
  • Extended support for QM/MM dynamics (see this Ref)
  • Local diabatization for a stable propagation even in the case of highly peaked non-adiabatic couplings (Ref1, Ref2)
  • Non-adiabatic dynamics at the ADC(2) level (Ref. in preparation)
  • Interfaces to nine different quantum chemical programs
 The corresponding version (Newton-X 1.4) with all these features should be released in early August.

So, if you are looking for a flexible and well-tested tool for performing non-adiabatic dynamics, check it out and get the free download:

In principle, surface hopping dynamics is rather simple (and that is why a lot of groups are implementing it themselves). But in practice, there are a lot of little non-intuitive things that can affect outcomes strongly. So if you do want to implement it on your own (rather than interfacing your code to Newton-X) make sure that proper care is taken of the little things, for example
  • Proper integration time steps and algorithms
  • Initial conditions
  • Decoherence correction
  • Energy redistribution after hoppings
  • Frustrated hoppings
  • Consistency checks
  • ...

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