Abstract
Analytical expressions for the exchange free energy per particle of the uniform electron gas (UEG) associated with the short-range (SR) interelectronic interaction at the low- and high-temperature limits are examined, yielding an accurate analytical parametrization for the SR exchange free energy per particle of the UEG as a function of the uniform electron density, temperature, and range-separation parameter. This parametrization constitutes the local density approximation for the SR exchange free energy functional, which can be the first step toward finding generally accurate range-separated hybrid functionals in both finite-temperature density functional theory and thermally assisted-occupation density functional theory.
Highlights
Since the exact exchange−correlation (XC) energy functional Exc[ρ] in Kohn−Sham density functional theory (KS-DFT) remains unknown, numerous efforts have been devoted to improving the accuracy of approximate XC energy functionals
A major shortcoming associated with the local density approximation (LDA) is the self-interaction error (SIE),[5] which can be efficiently reduced by incorporating the Hartree−Fock (HF) exchange energy ExHF into the LDA XC energy functional ExLcDA
To reduce the SIE problem more effectively, the range-separated hybrid (RSH) scheme can be adopted.[8−19] in the longrange corrected hybrid (LCH) scheme, the Coulomb operator is partitioned into the long-range (LR) and short-range (SR)
Summary
Kohn−Sham density functional theory (KS-DFT)[1,2] has been one of the most powerful quantummechanical methods for studying the ground-state properties of atoms, molecules, and bulk materials.[3,4] since the exact exchange−correlation (XC) energy functional Exc[ρ] in KS-DFT remains unknown, numerous efforts have been devoted to improving the accuracy of approximate XC energy functionals.The uniform electron gas (UEG) is an important system from which the local density approximation (LDA) for the XC energy functional, ExLcDA, can be developed. Exchange free energy per particle of the UEG at the low- and high-temperature limits.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
