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physics.chem-ph2023
Investigations of the exchange energy of neutral atoms in the large-Z limit
Jeremy J. Redd, Antonio C. Cancio, Nathan Argaman +1
The non-relativistic large- expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works…
cond-mat.mtrl-sci2023
Orbital-free functional with sub-milliHartree errors for slabs
Pavel Okun, Antonio C. Cancio, Kieron Burke
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic…