Hohenberg-Kohn
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Related Articles from SNS
Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theory
arXiv:2603.23399v4 Announce Type: replace Abstract: Exact density-functional theory is recast here as two parallel exact ensemble variational hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in exact noninteracting ensemble theory. The Kohn-Sham construction links the two on a common admissible density class. In this recasting, Levy-Lieb, Hohenberg-Kohn, and Kohn-Sham formulations appear as constrained specializations of...
Correction of the basis set error due to the absence of the electron-electron cusp in the wave function by using an adiabatic correction
Announce Type: new Abstract: This article proposes an analytical method to address the slow convergence of electronic structure calculations caused by the inability of finite one-particle basis sets to describe the electron-electron cusp. An equivalence is made between a calculation using a finite basis set with the physical Coulomb interaction and a calculation using a complete basis set with a model interaction (specifically, the error-function screened Coulomb potential characterized by a...