Crystal Structure Prediction: a Practical Approach
10-14 juin 2025
Université de Poitiers - INSPE - Poitiers (France)
The workshop aims to introduce two powerful methods for finding the global (and local) minima of a potential energy surface, an evolutionary algorithm and an ab initio random generator. These are implemented in XtalOpt and AIRSS codes, respectively. These CSP searches, combined with periodic DFT calculations (or other energy calculation approaches), are applied to bulk compounds, 2D materials, polymers and so on. In addition, the hands-on tutorials will focus on the concepts and technical recipes for generating interatomic potentials to speed up the PES scan and allow the investigation of large unit cells, binary/ternary systems and phase diagrams. Two techniques are presented, the machine-learning interatomic potential integrated in the XtalOpt code and the EDDP in the AIRSS code. Finally, a computationally inexpensive on-the-fly trained model to approximate the base calculator and accelerate simulations will be presented (GPR Calculator). This approach can accelerate the characterization of transition states of the PES.
Discipline scientifique :
Chimie - Physique - Planète et Univers
Lieu de la conférence