Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G17: Density Functional Theory in Chemical Physics III
11:30 AM–2:30 PM,
Tuesday, March 7, 2023
Room: Room 209
Sponsoring
Unit:
DCP
Chair: Xuecheng Shao, Rutgers University - Newark
Abstract: G17.00011 : Generalized Gradient Approximation Made Thermal*
2:18 PM–2:30 PM
Presenter:
John Kozlowski
(University of California, Irvine)
Authors:
John Kozlowski
(University of California, Irvine)
Kieron Burke
(University of California, Irvine)
matter under extreme shock conditions - all of which have been studied using DFT. Most successful
simulations, however, use existing ground-state approximations to the exchange-correlation free energy.
While this may be valid in both the low- and high-temperature limits, the quantitative ramifications of this
approximation are unknown and may be crucial to our current understanding of warm dense matter. To
correct this, we generate the temperature-dependence of PBE through a sequence of Kohn-Sham CP-DFT
calculations [1, 2] that yield accurate exchange-correlation holes at finite temperatures. We propose a
temperature-dependent generalized gradient approximation stemming from the characteristics of the
thermal exchange-correlation holes of PBE. We discuss the form of this approximation, and compare its
results with existing suggestions in the literature.
[1] R. J. McCarty, et al. “Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of
Electronic Energies from Conditional Probability Densities.” Phys. Rev. Lett. 125, 266401 (2020).
[2] D. Perchak, et al. “Correlation Energy of the Uniform Gas Determined by Ground State Conditional
Probability Density Functional Theory.” Phys. Rev. B 105, 165143 (2022).
*We acknowledge funding from the Department of Energy Award No. DE-FG02-08ER46496.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2025 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700