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On the importance of quantum mechanics for nanotechnology

D.W. Noid*, R.E. Tuzun, B.G. Sumpter

Oak Ridge National Laboratory

This is an abstract for a talk to be given at the Fifth Foresight Conference on Molecular Nanotechnology.

In this presentation it will be argued that classical molecular dynamics studies of nano-machines may not give an accurate representation of their performance. Fortunately a new method, internal coordinate Quantum Monte Carlo, an improved technique for computing quantum mechanical ground state energies and wavefunctions of many body systems, has been developed that has the potential capability for modeling these systems. Calculations performed at our laboratory indicate that for several systems of importance to nanotechnology applications, the quantum ground state has a qualitatively different structure from that obtained from molecular dynamics calculations, which exhibited chaos and gross instabilities at energies of only a fraction of the ground state energy. We believe that these results cast uncertainty on the reliability of using the molecular dynamics method to calculate the structure or dynamical quantities relevant to some nanotechnology applications.

Research sponsored by the Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy under contract DE-AC05-96OR22464 with Lockheed-Martin Energy Research Corp.

*Corresponding Address:
Donald W. Noid, Oak Ridge National Laboratory, Chemical and Analytical Sciences Division, P. O. Box 2008, Oak Ridge, TN 37831-6197, ph: 423-574-4992, fax: 423-576-5235, email:
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