Ian Hamilton

Wilfrid Laurier University
Project Title: Modeling of quantum dots using improved MD/DFT highly parallel methodology and its application to commercial MD software
Industry Partner: Atomic Works
Platform: Blue Gene/Q

Advanced Manufacturing

Quantum dots are small ligand-protected chunks of semiconductors which have diameters ranging from 2 to 100 nanometers. Because of their small size, their properties are quite different from those of the bulk semiconductor. In particular, due to quantum confinement, their band gap is larger and the band gap increases as the diameter decreases. In solution, the chunks must be protected by legends in order to prevent agglomeration. Modeling the properties of quantum dots is very helpful in understanding and interpreting experimental results. Efficient parallelization of molecular dynamics software forms a cornerstone of simulation modeling of nanoparticles as it allows for simulation of larger space domain over longer periods of time. The software methodology improvements aimed at increasing computational efficiency on large HPC clusters undertakes as part of this research project aim to achieve this goal.