Controlling the quantum properties of individual fluorescent defects in silicon is a key
challenge toward large-scale advanced quantum photonic devices. Research efforts have …

A method for the solution of the self-consistent Kohn-Sham equations using Gaussian-type
orbitals is presented. Accurate relative energies and forces are demonstrated to be …

Nearly quantitative agreement between density functional theory (DFT) and diffusion Monte
Carlo (DMC) calculations is shown for the prediction of defect properties using the Heyd …

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

Defect engineering is foundational to classical electronic device development and for
emerging quantum devices. Here, we report on defect engineering of silicon with ion pulses …

We show that molecular dynamics based moves in the minima hopping method are more
efficient than saddle point crossing moves. For binary systems we incorporate identity …

We have carried out classical molecular dynamics simulations to study the configurational
and energetic properties of the Si self-interstitial. We have shown that the Si self-interstitial …

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 …

Characterization of the primary damage is the starting point in describing and predicting the
irradiation-induced damage in materials. So far, primary damage has been described by …

Using a combination of random configuration sampling, molecular dynamics simulated
annealing with empirical potential, and ensuing structural refinement by first-principles …