CONDENSED MATTER THEORY GROUP
Science Institute – University of Iceland
Calculations of the mechanism and rate of atomic rearrangements and spin realignments - Hannes Jónsson
Calculations of the mechanism and rate of atomic rearrangements and spin realignments - Hannes Jónsson
Methods for calculating the mechanism and rate of rare events such as atomic rearrangements and spin realignments will be reviewed. Transition state theory within the variational formulation as well as the harmonic approximation will be discussed with emphasis on implementation approaches. The similarity and differences between the two types of systems and the implementations of, for example, minimum energy path and saddle point calculations taken as examples.