Gaussian wave packets are an attractive representation for modelling quantum molecular dynamics. We present a novel development that enables us to evaluate quantum canonical properties of condensed phase matter from appropriately thermostatted trajectories of thawed Gaussian wavepackets. We present a Nose-Hoover looped chain thermostat for this purpose. Our approach builds upon our recent observation that the energy of a thawed Gaussian wavepacket always decomposes into `centre' (classical) and `width' (quantum) components, and that these energies are conserved separately under the wavepacket dynamic.

Thermal gaussian wavepackets in condensed phase simulation

248th National Meeting (2014)

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