Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate exchange-correlation energies for the ground-state uniform gas. We also use the exchange hole in a CP antiparallel spin calculation to extract the high-density limit. We give a highly accurate analytic solution to the Thomas-Fermi model for this problem, showing its performance relative to Kohn-Sham and may be useful at high temperatures. We explore several approximations to the CP potential. Results are compared to accurate parameterizations for both exchange-correlation energies and holes.Comment: Corrected ...
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive t...
ABSTRACT: Recently, we used Helmholtz’s theorem to construct an unambiguous exchange]correlation ene...
The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shi...
We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. ...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Chapter in the book "Density Functional Theory" edited by Eric Cancès and Gero Friesecke.Internation...
Density functional theory (DFT) has grown to become by far the most widely applied method in the mod...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
The theory of Local Correlation Functions has been analyzed in the context of Density Functional The...
Kohn-Sham density functional theory (DFT) is the most widely used method in quantum chemistry. It ha...
The electron density distribution »…r † generated by a DFT calculation was systematically studied by...
This review provides a comprehensive account of the recent progress in constructing practical exchan...
Andrae D, Brodbeck R, Hinze J. Examination of several density functionals in numerical Kohn-Sham cal...
A simple algorithm is presented to derive accurately the exchange-correlation potential in the densi...
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive t...
ABSTRACT: Recently, we used Helmholtz’s theorem to construct an unambiguous exchange]correlation ene...
The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shi...
We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. ...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Chapter in the book "Density Functional Theory" edited by Eric Cancès and Gero Friesecke.Internation...
Density functional theory (DFT) has grown to become by far the most widely applied method in the mod...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
An exchange-correlation functional is introduced that goes beyond the conventional gradient approxim...
The theory of Local Correlation Functions has been analyzed in the context of Density Functional The...
Kohn-Sham density functional theory (DFT) is the most widely used method in quantum chemistry. It ha...
The electron density distribution »…r † generated by a DFT calculation was systematically studied by...
This review provides a comprehensive account of the recent progress in constructing practical exchan...
Andrae D, Brodbeck R, Hinze J. Examination of several density functionals in numerical Kohn-Sham cal...
A simple algorithm is presented to derive accurately the exchange-correlation potential in the densi...
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive t...
ABSTRACT: Recently, we used Helmholtz’s theorem to construct an unambiguous exchange]correlation ene...
The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shi...