Quantum Mechanics

Classical molecular dynamics studies of nanomachines 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, has the potential capability to model these systems. Some relevant examples demonstrate that the quantum ground state for many-body systems similar to those of interest in nanotechnology has a qualitatively different structure than that obtained from a molecular dynamics calculation which exhibited chaos and gross instabilities at energies of only a fraction of the ground-state energy.

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