Sala 422 14:00 
Seminarium Doktoranckie

Anna Jucha

NEB method for finding saddle points and minimum energy paths

A common and important problem in theoretical chemistry and in condensed matter physics is the calculation of the rate of transitions, for example of chemical reactions or diffusion events. I will present the nudged elastic band (NEB) method, which is an efficient and widely used method for estimating transition rates within the harmonic transition state theory approximation.