Quantum Dynamical Behaviour in Complex Systems - A Semiclassical Approach
Description:
One of the biggest challenges in Chemical Dynamics is describing the behavior of complex systems accurately. Classical MD simulations have evolved to a point where calculations involving thousands of atoms are routinely carried out. Capturing coherence, tunneling and other such quantum effects for these systems, however, has proven considerably harder. Semiclassical methods such as the Initial Value Representation (SC-IVR) provide a practical way to include quantum effects while still utilizing…
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Date:
May 22, 2008
Creator:
Gliebe, Cheryn E & Ananth, Nandini
Partner:
UNT Libraries Government Documents Department