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
From Levinthal’s Paradox to the Enigma of Disappearing Polymorphs: Using Minima Hopping to Explore the Synthesizability and Stability of Materials
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.

Go to Editor View