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Nosé–Hoover sampling of quantum entangled distribution functions

Author

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  • Mentrup, D.
  • Schnack, J.

Abstract

While thermostated time evolutions stand on firm grounds and are widely used in classical molecular dynamics (MD) simulations (J. Phys. Chem. B 104 (2000) 159), 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 (Physica A 297 (2001) 337). 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.

Suggested Citation

  • Mentrup, D. & Schnack, J., 2003. "Nosé–Hoover sampling of quantum entangled distribution functions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 326(3), pages 370-383.
    • Handle: RePEc:eee:phsmap:v:326:y:2003:i:3:p:370-383
    DOI: 10.1016/S0378-4371(03)00281-4
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