SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 9: Poster Session I: New methods I

O 9.1: Poster

Montag, 1. März 2021, 10:30–12:30, P

Deterministic quantum mechanics: simulation of chemical reactions — •Irmgard Frank — Leibniz University Hannover, Hannover, Germany

Roberto Car and Michele Parrinello had the great idea to describe electronic structure using the Schrödinger equation and nuclear motion using Newton dynamics. Over the years it turned out, that with this approach it is possible to describe arbitrary chemical reactions. We observe classical chaos: Starting from identical initial conditions, we will always get the same reaction pathway. If, however, slightly changing the initial conditions, it is possible to observe completely different reactions. Both electronic cloud and nuclear positions are moved using differential equations, hence we have very clearly a deterministic picture. The general idea is similar to Bohm mechanics, with the difference that we use classical Newton dynamics for the nuclei instead of a guiding equation. An apparent difference is that there is no zero-point energy in nuclear motion. This facilitates the description of potential energy surfaces and of motion on these surfaces.