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Ultra-fast yttrium hydride chemistry at high pressures via non-equilibrium states induced by x-ray free electron laser
Emily Siska, G. Alexander Smith, Sergio Villa-Cortes +24
Controlling the formation and stoichiometric content of desired phases of materials has become a central interest for the study of a variety of fields, notably high temperature sup…
Developments and Further Applications of Ephemeral Data Derived Potentials
Pascal T. Salzbrenner, Se Hun Joo, Lewis J. Conway +5
Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), whic…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
Cong Liu, Ion Errea, Chris Pickard +8
Helium, the second most abundant element in the universe, exhibits an extremely large electronic band gap of about eV at low pressures ( GPa). While the metallization…
Ephemeral data derived potentials for random structure search
Chris J. Pickard
Structure prediction has become a key task of the modern atomistic sciences, and depends on the rapid and reliable computation of the energy landscape. First principles density fun…
Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
Bonan Zhu, Ziheng Lu, Chris J. Pickard +1
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode…