On the importance of quantum mechanics
Oak Ridge National Laboratory
This is an abstract
for a talk to be given at the
Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is
available on the web.
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
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: firstname.lastname@example.org