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O: Fachverband Oberflächenphysik

O 92: Electronic Structure Theory

O 92.13: Vortrag

Donnerstag, 20. März 2025, 18:00–18:15, H25

Comparison of non-equilibrium Green function and wave packet methods for studying the CISS effect — •Thibaut Lacroix, Clemens Vittmann, Jaemin Lim, Susana F. Huelga, and Martin B. Plenio — Intitut für Theoretische Physik, Universität Ulm, Ulm, Deutschland

Non-equilibrium Green function (NEGF) technique has been widely employed to simulate quantum transport at the molecular scale. It is one of the main methods used to study transport properties of chiral molecules which are central to the investigation of chirality induced spin selectivity (CISS). Equivalent to the solution of a scattering problem, this approach leads to an energy resolved description of transport properties that can be used to obtained spin-dependent currents.

Alternatively, the description of electronic transport can be performed at the level of the Schrödinger equation. In that case, one considers an initial wave packet in the position basis -- which therefore corresponds to a superposition of energy eigenstates -- and computes its dynamics under the total Hamiltonian of the molecule and the leads. One benefit of this approach is to readily give access to the transient dynamics of the electron inside of the molecule, thus opening the possibility to study the internal mechanisms underlying CISS. We demonstrate that NEGF results can be recovered from wave packet evolution and that tailored wave packets enable to access directly specific transport properties of interest. These results show that while they rely on different formalisms wave packet evolution and NEGF do give the same information about the response of the system.

Keywords: CISS; Non-Equilibrium Green Function; Wave-packet; Numerical Methods