Dresden 2026 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 43: Poster: Statistical Physics

DY 43.3: Poster

Mittwoch, 11. März 2026, 15:00–18:00, P5

Non-markovian master equation for Thioacetylacetone Coupled to bosonic bath — •Zahra Sartipi², Richard Gundermann¹, Janet Anders^2,3, and Peter Saalfrank¹ — ¹University of Potsdam, Institute of Chemistry, Theoretical Chemistry, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam, Germany — ²University of Potsdam, Institute of Physics and Astronomy, Karl-Liebknecht-Str. 24-25, 14476 Potsdam, Germany — ³Physics and Astronomy, University of Exeter, Exeter EX4 4QL, United Kingdom

The Canonically Consistent Quantum Master Equation (CCQME) is used to address intramolec-ular proton transfer in thioacetylacetone , with an N -level quantum system coupled to an organic solvent. In this setup, the solvent is modeled as a harmonic bath (a continuum of oscillators) characterized by a Drude-cutoff Ohmic spectral density.

The results highlight that while the Redfield and CCQME (canonical consistent quantum master equation) approaches agree in the weak-coupling regime, they diverge at stronger couplings. Redfield incorrectly drives the system toward the canonical Gibbs state of the bare system Hamiltonian, neglecting the influence of correlations, and may thus yield thermodynamically inconsistent predictions. By contrast, CCQME incorporates the bath’s effect on the system’s energy landscape, ensuring relaxation toward the correct mean-force Gibbs state. This guarantees both positivity and consistency with statistical mechanics, even at stronger coupling.

Keywords: open quantum system; master equation; Redfield equation; CCQME; mean-force Gibbs state