2003/07/10 by Ivan Kondov, Ulrich Kleinekathoefer, Ulrich Kleinekathöfer +1 · 1 citation
Chemistry · Computer Science · Physics and Astronomy · #Photochemistry and Electron Transfer Studies #Quantum Information and Cryptography #Spectroscopy and Quantum Chemical Studies #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1063/1.1605095
published as J. Chem. Phys. 119, 6635 (2003) · accepted in J. Chem. Phys.; 26 pages, 6 figures; the order of authors' names on the title page corrected
arxiv created 2003/07/10 · openalex publication_date 2003/09/18 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
A method for stochastic unraveling of general time-local quantum master equations (QMEs) is proposed. The present kind of jump algorithm allows a numerically efficient treatment of QMEs which are not in Lindblad form, i.e., are not positive semidefinite by definition. The unraveling can be achieved by allowing for trajectories with negative weights. Such a property is necessary, e.g., to unravel the Redfield QME and to treat various related problems with high numerical efficiency. The method is successfully tested on the damped harmonic oscillator and on electron transfer models including one and two reaction coordinates. The obtained results are compared to those from a direct propagation of the reduced density matrix (RDM) as well as from the standard quantum jump method. Comparison of the numerical efficiency is performed considering both the population dynamics and the RDM in the Wigner phase space representation.