Nose-Hoover sampling of quantum entangled distribution functions

Abstract

While thermostated time evolutions stand on firm grounds and are widely used in classical molecular dynamics (MD) simulations, similar methods for quantum MD schemes are still lacking. In the special case of a quantum particle in a harmonic potential, it has been shown that the framework of coherent states permits to set up equations of motion for an isothermal quantum dynamics. In the present article, these results are generalized to indistinguishable quantum particles. We investigate the consequences of the (anti-)symmetry of the many-particle wavefunction which leads to quantum entangled distribution functions. The resulting isothermal equations of motion for bosons and fermions contain new terms which cause Bose-attraction and Pauli-blocking. Questions of ergodicity are discussed for different coupling schemes.