Herman-Kluk propagator is free from zero-point energy leakage

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Max Buchholz - , Università degli Studi di Milano (Autor:in)
  • Erika Fallacara - , Università degli Studi di Milano (Autor:in)
  • Fabian Gottwald - , Universität Rostock (Autor:in)
  • Michele Ceotto - , Università degli Studi di Milano (Autor:in)
  • Frank Grossmann - , Professur für Quanten-Vielteilchentheorie (Autor:in)
  • Sergei D. Ivanov - , Universität Rostock (Autor:in)

Abstract

Quasiclassical techniques constitute a promising route to approximate quantum dynamics based on classical trajectories starting from a quantum-mechanically correct distribution. One of their main drawbacks is the so-called zero-point energy (ZPE) leakage, that is artificial redistribution of energy from the modes with high frequency and thus high ZPE to those with low frequency and ZPE due to classical equipartition. Here, we show that the elaborate semiclassical formalism based on the Herman-Kluk propagator is free from the ZPE leakage despite utilizing purely classical propagation. We demonstrate this with example applications for two- and three-dimensional anharmonically coupled oscillators. This finding opens the road to correct dynamical simulations of systems with a multitude of degrees of freedom that cannot be treated fully quantum-mechanically due to the exponential increase of the numerical effort.

Details

OriginalspracheEnglisch
Seiten (von - bis)231-235
Seitenumfang5
FachzeitschriftChemical physics
Jahrgang515
PublikationsstatusVeröffentlicht - 14 Nov. 2018
Peer-Review-StatusJa

Externe IDs

Scopus 85049314936

Schlagworte

Schlagwörter

  • INITIAL-VALUE REPRESENTATION, THERMAL RATE CONSTANTS, CLASSICAL TRAJECTORY SIMULATIONS, BACKWARD SEMICLASSICAL DYNAMICS, VIBRATIONAL-ENERGY, QUANTUM-SYSTEMS, CONDENSED-PHASE, MATLAB PACKAGE, ATOM TRANSFER, MECHANICS