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This project is aimed to develop a powerful computer modeling tool for efficient simulation and optimal design of nano-/molecular- devices/materials. The proposed multiscale method is a coherent integration of classical molecular dynamics (MD), quantum based tight-binding (TB) calculation, and finite-difference time-domain technique (FDTD) for electromagnetic (EM) problems. In this method, most atoms in the system are handled with high performance MD, and accurate TB method is applied to several regions where bond formation/breaking happens and classical method fails, additionally FDTD is employed to trace the EM field. This approach intends to achieve the optimum of performance, accuracy, transferability and predictability.
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