Abstract

Increases in computer power and improvements in algorithms have greatly extended the range of applicability of classical molecular simulation methods. In addition, the recent development of Internal Coordinate Quantum Monte Carlo (ICQMC) has allowed the direct comparison of classical simulations and quantum mechanical results for some systems. In particular, it has provided new insights into the zero point energy problem in many body systems. Classical studies of non-linear dynamics and chaos will be compared to ICQMC results for several systems of interest to nanotechnology applications. The ramifications of these studies for nanotechnology applications will be discussed.

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