167 citations · 277 across the 4 of their papers we have counts for
5 papers
Machine learning assisted prediction of organic salt structure properties
Ethan P. Shapera, Dejan-Krešimir Bučar, Rohit P. Prasankumar +1
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph sin…
In-silico synthesis of lowest-pressure high- ternary superhydrides
Roman Lucrezi, Simone Di Cataldo, Wolfgang von der Linden +2
We report the theoretical prediction of two high-performing hydride superconductors BaSiH and SrSiH. They are thermodynamically stable above pressures of and $174\,\t…
The 2021 Quantum Materials Roadmap
Feliciano Giustino, Jin Hong Lee, Felix Trier +26
In recent years, the notion of Quantum Materials has emerged as a powerful unifying concept across diverse fields of science and engineering, from condensed-matter and cold atom ph…
Effect of the iron valence in the two types of layers in LiFeOFeSe
Christoph Heil, Lilia Boeri, Heinrich Sormann +2
We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeOFeSe. In contrast to other iron-based superconductors, this mat…
Accurate bare susceptibilities from full-potential calculations
Christoph Heil, Heinrich Sormann, Lilia Boeri +2
Electronic susceptibilities are a very popular tool to study electronic and magnetic properties of materials, both in experiment and theory. Unfortunately, the numerical evaluation…