Physics Research Seminar: Stefano Racioppi (State University of New York, Buffalo, US)

Welcome to join us for a research seminar by Dr. Stefano Racioppi from the State University of New York at Buffalo, NY (US)!

Host: Prof. Patrick Rinke

Title: Future Directions in Crystal Structure Prediction

Abstract: XtalOpt is an evolutionary algorithm for crystal structure prediction (CSP), designed to facilitate the discovery of novel materials. Traditionally, good candidates are picked by mean of thermodynamic stability, i.e., those having lowest enthalpy. As consequence, metastable structures possessing interesting properties, often slip away from the “enthalpy-sieve.” 

We are currently developing a new version of XtalOpt that gives the user more control on the selection of the predicted structures through a so called “multi-objective” search. This strategy can rebalance the optimization process and highlight those metastable phases that present interesting features, such as hardness, space-group, local coordination, and synthesizability. By using ad-hoc “filters” it will be also possible to surgically retain crystalline phases possessing specific features. For example, focusing a CSP on the similarities with experimental powder x-ray diffraction patterns, can help the characterization of unknown compounds. Analogously, CSPs can be guided to look for specific topological features of the electron density, and accelerate the discovery of materials with unique properties, such as electrides or superconductors.