SAMOP 2023 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 20: Poster III
MO 20.12: Poster
Donnerstag, 9. März 2023, 16:30–19:00, Empore Lichthof
Decoherence estimates for spin-boson systems from semiclassical Gaussian wavepacket propagation — •Sreeja Loho Choudhury1, Caroline Lasser2, Rocco Martinazzo3,4, and Irene Burghardt1 — 1Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt — 2Technische Universität München, Zentrum Mathematik, Deutschland — 3Department of Chemistry, Università degli Studi di Milano, Italy — 4Instituto di Scienze e Tecnologie Molecolari, CNR, Milano, Italy
We investigate the time scale of decoherence in spin-boson type systems, by calculating the subsystem purity as a measure of decoherence. For a general system-bath setting, the decoherence time can be expressed in terms of a universal Gaussian decay of the purity [O. Prezhdo and P. Rossky, Phys. Rev. Lett. 81, 5294 (1998)], but exponential decay is often predicted from Markovian master equations. The transition between these forms of decoherence has recently been discussed [B. Yan and W. H. Zurek, N. J. Phys. 24, 113029 (2022)]. Against this background, we investigate the pure dephasing case in a spin-boson system using semiclassical Gaussian wavepackets, notably relying on the variational multiconfigurational Gaussians (vMCG) [G. A. Worth and I. Burghardt, Chem. Phys. Lett. 368, 502 (2003)] and multiconfiguration time-dependent Hartree (MCTDH) [M. H. Beck, A. Jäckle, G. A. Worth, H.-D. Meyer, Phys. Rep. 324, 1 (2000)] formalism for wavefunction propagation. We further consider quantum-semiclassical hybrid wavefunctions and examine the effect of semiclassical scaling on the subsystem purity.