Second-order quantized Hamilton dynamics coupled to classical heat bath.
Starting with a quantum Langevin equation describing in the Heisenberg representation a quantum system coupled to a quantum bath, the Markov approximation and, further, the closure approximation are applied to derive a semiclassical Langevin equation for the second-order quantized Hamilton dynamics (QHD) coupled to a classical bath. The expectation values of the system operators are decomposed into products of the first and second moments of the position and momentum operators that incorporate zero-point energy and moderate tunneling effects. The random force and friction as well as the system-bath coupling are decomposed to the lowest classical level. The resulting Langevin equation describing QHD-2 coupled to classical bath is analyzed and applied to free particle, harmonic oscillator, and the Morse potential representing the OH stretch of the SPC-flexible water model.
Heatwole
Eric M
EM
Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA.
Prezhdo
Oleg V
OV