ON THE IMPORTANCE OF QUANTUM MECHANICS FOR NANOTECHNOLOGY

摘要

In this article it is argued that classical molecular dynamics studies of nanomachines may not give an accurate representation of their performance. Fortunately a new method, internal coordinate quantum Monte Carte, 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. This result casts uncertainty on the reliability of using the molecular dynamics method to calculate the structure or any other dynamical quantity relevant to nanotechnology. [References: 35]