SKM 2023 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 9: Quantum Dynamics, Decoherence and Quantum Information
DY 9.12: Vortrag
Montag, 27. März 2023, 17:00–17:15, MOL 213
Quasiclassical and exact approaches to dissipative nonadiabatic quantum dynamics — •Graziano Amati1, Johan Runeson2, and Jerem Richardson3 — 1Albert Ludwigs Universitaet Freiburg, Hermann Herder Str. 3, 79104 Freiburg, Germany — 2Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford, OX1 3QZ, UK — 3Laboratory of Physical Chemistry, ETH Zuerich, 8093 Zuerich, Switzerland
The study of many relevant processes in nature from photosynthesis, to radiation damage, to vision, depends on an accurate description of the electronic nonadiabatic dynamics. The brute-force simulation of nonadiabatic systems happens to be a computationally intensive task, given that the complexity of dynamic simulations scales exponentially with time and with the size of the system. Recently developed of 'spin mapping' approaches allow to recast a wide class of quantum nonadiabatic models onto quasiclassical systems of spins, whose dynamics exhibit a favorable linear or polynomial scaling in complexity. In my contribution I will firstly compare the accuracy in the long-time relaxation of several quasiclassical methods, borrowing ideas from classical ergodic theory. I will then discuss how to further improve the reliability of the long-time predictions of spin mapping techniques, by coupling these methods to the formalism of the non-Markovian generalized quantum master equation. I will then introduce the recent 'ellipsoid mapping' approach, a detailed-balance-preserving extension of spin mapping suited to study systems in thermal equilibrium.