Dresden 2026 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 75: Many-body Quantum Dynamics I (joint session DY/TT)

TT 75.12: Vortrag

Donnerstag, 12. März 2026, 12:30–12:45, HÜL/S186

Propagating the Hierarchical Equations of Motion (HEOM) using the Multi-Configurational Time-Dependent Hartree method (MCTDH) — •Luisa R. Grether¹, Uwe Manthe², Samuel L. Rudge¹, and Michael Thoss¹ — ¹Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Str. 3, 79104 Freiburg im Breisgau, Deutschland — ²Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, 33615 Bielefeld, Deutschland

The Hierarchical Equations of Motion (HEOM) are a powerful, numerically exact approach for simulating the time evolution of an open quantum system. Over the past decade, several tensor-train- and tensor-network-based approaches have been suggested and realized to make the HEOM applicable to ever larger model systems [1,2].

In this contribution, we build upon the existing twin-space formulation of the HEOM [2] and introduce a novel approach employing the Multi-Configurational Time-Dependent Hartree method (MCTDH) [3] for the time propagation of the HEOM. We demonstrate the applicability of the resulting HEOM+MCTDH method by presenting electron transport calculations for a nanojunction model, for which fully quantum results have not been available previously.

[1] Q. Shi et al., J. Chem. Phys. 148, 174102 (2018).

[2] Y. Ke et al., J. Chem. Phys. 156, 194102 (2022).

[3] H.-D. Meyer et al., Chem. Phys. Lett. 165, 73 (1990).

Keywords: HEOM; MCTDH; transport; nanojunction; tensor network