15 citations · 34 across the 7 of their papers we have counts for
8 papers
Novel Transformations of PbTiO3 with Pressure and Temperature
Husam Farraj, Stefano Racioppi, Gaston Garbarino +8
We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density fun…
-Quantum Effects or Theoretical Artifacts? A Computational Reanalysis of Hydrogen's High-Pressure Phase Stability and Properties
Stefano Racioppi, Eva Zurek
Experimental and theoretical studies of the high-pressure phases of hydrogen are highly sensitive to methodological choices. We compare the cold phase diagram of hydrogen calculate…
Using Topology to Predict Electrides in the Solid State
Stefano Racioppi, Eva Zurek
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical defini…
XtalOpt Version 14: Variable-Composition Crystal Structure Search for Functional Materials Through Pareto Optimization
Samad Hajinazar, Eva Zurek
Version 14 of XtalOpt, an evolutionary multi-objective global optimization algorithm for crystal structure prediction, is now available for download from its official website https…
Roadmap for warm dense matter physics
Jan Vorberger, Frank Graziani, David Riley +71
This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter physics. Originating from strongl…
Powder X-Ray Diffraction Assisted Evolutionary Algorithm for Crystal Structure Prediction
Stefano Racioppi, Alberto Otero De la Roza, Samad Hajinazar +1
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. He…
Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
Ali Davariashtiyani, Busheng Wang, Samad Hajinazar +2
Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonst…
XtalOpt Version 13: Multi-Objective Evolutionary Search for Novel Functional Materials
Samad Hajinazar, Eva Zurek
Version 13 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, https://xtalop…