Grant: Engage Grants Program

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