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Theory and applications of generalized Pipek--Mezey Wannier functions
Elvar Ö. Jónsson, Susi Lehtola, Martti Puska +1
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; Jónsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an…
Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier
Harri Mökkönen, Tapio Ala-Nissila, Hannes Jónsson
The recrossing correction to the transition state theory estimate of a thermal rate can be difficult to calculate when the energy barrier is flat. This problem arises, for example,…
Global transition path search for dislocation formation in Ge on Si(001)
Emile Maras, Oleg Trushin, Alexander Stukowski +2
Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths con…