126 citations · 126 across the 4 of their papers we have counts for
4 papers
Virial Relations in Density Embedding
Kaili Jiang, Martín A. Mosquera, Yan Oueis +1
The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on…
Chemical Potential of Integer Electron Systems
Kelsie NIffenegger, Yan Oueis, Jonathan Nafziger +1
A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials will lea…
The Importance of being consistent
Adam Wasserman, Jonathan Nafziger, Kaili Jiang +3
We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generaliz…
Accurate Reference Data for the Non-Additive Non-Interacting Kinetic Energy in Covalent Bonds
Jonathan Nafziger, Kaili Jiang, Adam Wasserman
The non-additive non-interacting kinetic energy is calculated exactly for fragments of H, Li, Be, C, N, F, and Na within partition density-functional th…