Because of its unrivaled predictive power, the molecular dynamics (MD) method is widely
used in theoretical chemistry, physics, biology, materials science, and engineering …

Molecular dynamics (MD) simulations have become a tool of immense use and popularity
for simulating a variety of systems. With the advent of massively parallel computer resources …

Photoluminescence, infrared absorption, positron annihilation, and deep-level transient
spectroscopy (DLTS) have been used to investigate the radiation damage produced by 24 …

Accelerated molecular dynamics (AMD) is a class of MD-based methods used to simulate
atomistic systems in which the metastable state-to-state evolution is slow compared with …

Despite the vast knowledge accumulated on silicon, germanium, and their alloys, these
materials still demand research, eminently in view of the improvement of knowledge on …

Local density functional calculations are carried out on models of tri-and tetra-self-interstitial
clusters in Si. Electrical levels and local vibrational modes (LVMs) of the defects are found …

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 …

Front-end processing mostly deals with technologies associated to junction formation in
semiconductor devices. Ion implantation and thermal anneal models are key to predict …

Following the seminal paper by Slater and Koster (1954) the tight-binding model has been
widely and successfully applied to investigate electronic properties of materials over several …

Atomic-scale computer simulations have emerged as a powerful tool to probe at a very high
resolution the structural and dynamical properties of amorphous and crystalline biomaterials …