dimer method – TechConnect Briefs

Simulations of Dopant Clustering in Silicon: Dimer calculations using DFT forces

Henkelman G., Uberuaga B., Dunham S., University of Washington, US

We have carried out computer simulations to study the formation and break-up of boron clusters in crystalline silicon. Density functional theory was used to evaluate the interatomic interactions and dimer method used to nd the [...]

Introduction to the Time Scale Problem

Voter A.F., Los Alamos National Laboratory, US

As motivation for the symposium on extended-scale atomistic methods, I briefly discuss the time scale problem that plagues molecular dynamics simulations, some promising recent developments for circumventing the problem, and some remaining challenges.

Theoretical Investigations of Diffusion and Clustering in Semiconductors

Uberuaga B.P., Henkelman G., Jonsson H., Dunham S.T., Windl W., Los Alamos National Lab, US

Density functional theory studies of two systems have been conducted: mechanisms of self-diffusion in Ge and clustering of B in Si. In the case of self-diffusion of Ge, we find for the vacancy mechanism within [...]