Department of Chemistry
Tel.: +41 (0)61 207 3810
My major interest is in application of numerical methods to the problems of chemical physics. There are a variety of problems in chemical physics and biophysics where one wishes to calculate the average time t required for a particle, generated at some point and diffusing under the influence of a potential, to reach and be bounded to a certain targent. For this we need model time-dependence of the probability distribution function, which described, for example, for Brownian or diffusive dynamics by the Smoluchowski equation. Numerical solutions of the Smoluchowski equation require the solution of a large number of coupled differential equations, the size of which depends upon the size of the grid used to disretize the reaction coordinate. The grid size becomes specially large when the potential surface is rough. Thus new approaches are needed which are less computationally demanding.