This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, coarse-grained simulations, and multiscale simulations with opportunities for hands-on experience with the publicly available software QWalk, NAMD, and BioMoca.
My research focuses on large scale simulation of charge transport phenomena in solid-state and soft-matter systems. My group investigates the properties of ultra-scaled MOS devices, including size-quantization in nanoscale channels and thermal phenomena, particularly generation and transport of phonons. Transport is studied with particle Monte Carlo models with corrections to account for size quantization. This work has led to the development of the Monte Carlo simulator MOCA 2D and MOCA 3D. In the soft-matter area, we investigate transport of ions in nanoscale biological and biomimetic membranes, using similar engineering approaches based on Monte Carlo simulation where the water background is included implicitly. Simulations work has focused on the study of biological ionic channels, with the development of the transport Monte Carlo code bioMOCA, a full 3-D self-consistent simulator. Large scale studies with bioMOCA are conducted on the national TeraGrid computational infrastructure, in collaboration with the Network for Computational Nanotechnology (NCN) and the NIH Center for Design of Biomimetic Nanoconductors and the National Center for Supercomputing Applications (NCSA). Educational activities are also carried out in co-operation with the National Center for Learning and Teaching of Nanoscale Science and Engineering (NCLT) for which we are developing interactive numerical tools and simulators, suitable for teaching activities and demonstrations at high-school and college level.
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