Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N03: Electronic Structure in Open Science III
11:30 AM–2:30 PM,
Wednesday, March 8, 2023
Room: Room 126
Sponsoring
Unit:
DCP
Chair: T. Daniel Crawford, Virginia Tech
Abstract: N03.00007 : The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction*
1:54 PM–2:30 PM
Presenter:
Eva D Zurek
(State Univ of NY - Buffalo)
Author:
Eva D Zurek
(State Univ of NY - Buffalo)
In this contribution we outline the XtalOpt evolutionary algorithm (EA) that has been developed for finding the global minimum structure, and important local minima without experimental information [1-3]. XtalOpt is published under open-source licenses, and the EA searches can be analyzed via the Avogadro chemical editor and visualizer. We describe new algorithmic developments that have made it possible to predict the structures of ever-more complex crystalline lattices. Benchmark tests, which clearly illustrate how the new developments improve the success rate and accelerate the discovery of the global minimum structure, are performed. We describe how XtalOpt has been employed to predict novel ternary hydrides that have the propensity for high-temperature superconductivity under pressure, and superhard materials.
*DMR-2136038DMR-2119065
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