The Nose-Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamics

We have used a generalised coherent state resolution of the identity to map the quantum canonical statistical average for a general system onto a phase-space average over the centre and width parameters of a thawed Gaussian wave packet. We also propose an artificial phase-space density that has the same behaviour as the canonical phase-space density in the low-temperature limit, and have constructed a novel Nose-Hoover looped chain thermostat that generates this density in conjunction with variational thawed Gaussian wave-packet dynamics. This forms a new platform for evaluating statistical properties of quantum condensed-phase systems that has an explicit connection to the time-dependent Schrodinger equation, whilst retaining many of the appealing features of path-integral molecular dynamics. (C) 2014 AIP Publishing LLC.