1.8k citations · 10.4k across the 110 of their papers we have counts for
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physics.comp-ph2022★ 18 cited
Automatic Differentiation for Orbital-Free Density Functional Theory
Chuin Wei Tan, Chris J. Pickard, William C. Witt
Differentiable programming has facilitated numerous methodological advances in scientific computing. Physics engines supporting automatic differentiation have simpler code, acceler…
cond-mat.str-el2022
Introducing fluctuation-driven order into density functional theory using the quantum order-by-disorder framework
Adam H. Walker, Chris J. Pickard, Andrew G. Green
Density functional theory in the local or semi-local density approximation is a powerful tool for materials simulation, yet it struggles in many cases to describe collective electr…
cond-mat.mtrl-sci2022★ 79 cited
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…