From Levinthal’s Paradox to the Enigma of Disappearing Polymorphs: Using Minima Hopping to Explore the Synthesizability and Stability of Materials
- TH Department Seminar
- Date: Jun 29, 2023
- Time: 02:00 PM (Local Time Germany)
- Speaker: Prof. Stefan Goedecker
- Department of Physics und Astronomy, University of Basel, Switzerland
- Location: https://zoom.us/j/96740781309?pwd=emlHR0gxMVpRbGNpRHVxcUJycC81QT09
- Room: Meeting ID: 967 4078 1309 | Passcode: 720519
- Host: TH Department

Each local Minimum on the potential energy surfaces corresponds to a stable structure. In a theoretical structure search one typically finds a number of low energy minima that is much larger than the number of experimentally known structures.
I will discuss the problem of whether
all theoretical structures can be
expected to be synthesizable and present two systems, namely the
Si20H20 molecule and the MaPbI crystal, whose ground states
are unlikely to be synthesizable in experiment. These results are based
on an exploration of the potential energy surface using various variants
of Minima Hopping such as Biased Minima
Hopping, Funnel Hopping Monte Carlo and Minima Hopping Guided Path
search. These methods will be introduced
and described.