Abstract Analysis of the chemical bonding in the position space, instead of or besides that in
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …

Nitrogen impurities form complexes with native defects such as vacancies and self-
interstitials in silicon which are stable to high temperatures. These complexes can then …

The combination of long-time, tight-binding molecular dynamics and real-time
multiresolution analysis techniques reveals the complexity of small silicon interstitial defects …

▪ Abstract Vacancies and self-interstitial defects in silicon are here investigated by means of
semi-empirical quantum molecular dynamics simulations performed within the tight-binding …

A real-space genetic algorithm for the optimization of defect structures embedded in bulk
crystalline materials is developed. The purpose of this method is to enable automated …

Native defects in Si are of obvious importance in microelectronic device processing. Self-
interstitials in particular are known to mediate, in many cases, anomalous impurity diffusion …

The internal configurational entropy of point defect clusters in crystalline silicon is studied in
detail by analyzing their potential energy landscapes. Both on-lattice and off-lattice …

This paper overviews the work made by our group during the past 10–15 years on
crystalline systems, semiconductor surfaces, molecular complexes and on materials of …

A comprehensive study on the migration of di-and tri-interstitials in silicon is performed using
classical molecular dynamics simulations with the Stillinger-Weber potential. At first the …

A multiscale computational framework is presented for modeling and simulation of point-
defect aggregation in crystalline silicon. Large-scale molecular dynamics simulations based …