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Managing uncertainty in data-derived densities to accelerate density functional theory
Andrew T. Fowler, Chris J. Pickard, James A. Elliott
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applic…
Reply to "Comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity' "
Joseph R. Nelson, Richard J. Needs, Chris J. Pickard
Cazorla et al. [preceding comment] criticize our recent results on the high-PT phase diagram of CaF2 (Phys. Rev. B 95, 054118 (2017)). According to our analysis, Cazorla et al. hav…
High-pressure CaF2 revisited: a new high-temperature phase and the role of phonons in the search for superionic conductivity
Joseph R. Nelson, Richard J. Needs, C. J. Pickard
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calcu…
Superionic hydrogen in Earth's deep interior
Yu He, Duck Young Kim, Chris J. Pickard +3
Superionic hydrogen was previously thought to be an exotic state predicted and confirmed only in pure H2O ice. In Earth's deep interior, H2O exists in the form of O-H groups in ult…
Structure and metallicity of phase V of hydrogen
Bartomeu Monserrat, Neil D. Drummond, Philip Dalladay-Simpson +5
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited…
Helium-iron compounds at terapascal pressures
Bartomeu Monserrat, Miguel Martinez-Canales, Richard J. Needs +1
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms sta…