Second-Order Langevin Equation in Quantized Hamilton Dynamics(General)

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概要

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• We derive a semi-classical Langevin equation that, in conjuction with a quantum fluctuation-dissipation theorem, can be used to run canonical dynamics and to determine thermal averages in the second-order quantized Hamilton dynamics (QHD-2). In contrast to our earlier work [J. Chem. Phys. 122 (2005) 234109], the bath is no longer treated classically, and the friction is represented at the second-order. As a result, the quantum fluctuation variables are kept close to their optimal values, similarly to the recently developed phase-space canonical averaging for QHD-2 [J. Chem. Phys. 126 (2007) 204108]. The theory is exact for the quantum harmonic oscillator and the free particle, and gives good agreement with the quantum answer for a variety of quartic potentials.

• 2008-04-15

著者

• HEATWOLE Eric

  Department of Chemistry, University of Washington

• Prezhdo Oleg

  Department of Chemistry, University of Washington

関連論文

• Second-Order Langevin Equation in Quantized Hamilton Dynamics(General)

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