42 citations · 204 across the 16 of their papers we have counts for
7 papers · 1 filter
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…
Some Problems in Density Functional Theory
Jeffrey Wrighton, Angel Albavera-Mata, Hector Francisco Rodriguez +4
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern fo…
Leading correction to the local density approximation for exchange in large- atoms
Nathan Argaman, Jeremy Redd, Antonio C. Cancio +1
The large- asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theor…
Asymptotic Analysis of the Pauli Potential for Atoms
Jeremy J. Redd, Antonio C. Cancio
Modeling the Pauli energy, the contribution to the kinetic energy caused by Pauli statistics, without using orbitals is the open problem of orbital-free density functional theory.…
Visualizing the large- scaling of the kinetic energy density of atoms
Antonio C. Cancio, Jeremy J. Redd
The scaling of neutral atoms to large , combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recen…
Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
Antonio C. Cancio, Dane Stewart, Aeryk I. Kuna
We visualize the Kohn-Sham kinetic energy density (KED), and the ingredients -- the electron density, its gradient and Laplacian -- used to construct orbital-free models of it, for…