Multi-scale modeling of nano scale phenomenon using CUDA based HPC setup

The essence of high performance computing (HPC) in the field of computation nanotechnology and problems encountered by HPC arrangement in applying HPC to nano-enabled calculations have been presented in the paper. A proposal to optimize computations in an HPC setup has been formulated to make nanotechnology computations more effective and realistic on a CUDA based framework. Results and findings in the expected setup and the computation complexities that will be needed in its implementation have been suggested with an algorithm to take advantage of inbuilt powerful parallelization capabilities of GPU making large scale simulation possible. Implementation of CUDA in certain complex techniques in nanotechnology is presented with a significant improvement in performance as compared to the last work which was implemented using distributive computing toolbox in MATLAB. We have discussed about the problems that exist and how we can optimize the computations in a HPC setup and how we can make use of computational power of GPU to make nanotechnology computations more effective and realistic. A description of the progress in this area of research, future works and a probable extension is proposed.