Rostock 2019 – scientific programme

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MO: Fachverband Molekülphysik

MO 23: Molecular Theory

MO 23.5: Talk

Friday, March 15, 2019, 11:45–12:00, S HS 001 Biologie

Non-Markovian quantum dynamics of vibronic systems with controlled factorization of the environment — •Alejandro D. Somoza, Oliver Marty, Jaemin Lim, Susana F. Huelga, and Martin B. Plenio — Institut für Theoretische Physik and IQST, Universität Ulm, Ulm, Germany

Charge and energy transfer in biological and organic materials are often characterized by the coupling of excitations to high-frequency underdamped vibrations and a slow background accounting for solvent reorganization effects. The simulation of many interacting chromophores, strongly coupled to intramolecular modes of vibration and embedded in a dissipative environment requires a substantial computational effort. Numerically exact methods are typically limited to just a few sites and, often, severe approximations with poor error control are required in order to address large systems. In this work, we devise an algorithm that partially eliminates weak correlations among oscillators, while preserving as much as possible the entanglement between the electronic system and the vibrational environment. We exploit the memory-efficient representation of matrix product operators (MPOs) to rewrite the bosonic states in a form that parametrically interpolates between fully factorized oscillators and an exact description of the vibrational environment where no correlations are discarded. A straight forward measure of the error is obtained and the factorization can be adaptively controlled to keep the error below a well-defined bound.