Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session S02: Developments of DFT: from Quantum to Statistical Mechanics (VI)
11:15 AM–2:15 PM,
Thursday, March 8, 2018
LACC
Room: 150B
Sponsoring
Units:
DCP DCOMP GSNP
Chair: Neepa Maitra, Hunter Coll
Abstract ID: BAPS.2018.MAR.S02.13
Abstract: S02.00013 : A Novel Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional*
2:03 PM–2:15 PM
Presenter:
Kai Luo
(Department of Physics, University of Florida)
Authors:
Kai Luo
(Department of Physics, University of Florida)
Valentin Karasiev
(Laboratory for Laser Energetics, University of Rochester)
Sam Trickey
(Department of Physics, University of Florida)
energy density functional (KEDF) remains a challenge for extensive
usage of orbital-free density functional theory (OF-DFT). A major
potential OF-DFT application is inexpensive calculation of the electronic
forces in ab initio molecular dynamics (AIMD). We propose a
novel generalized gradient approximation (GGA) non-interacting KEDF in
the context of AIMD, wherein the pseudo-potentials are used
ubiquitously. The sole parameter in the new functional is determined
by imposition of the rigorous Pauli potential positivity constraint
for pseudo-atoms. In static lattice tests on simple solids the new
functional outperforms the previous best constraint-based single-point
functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)). VT84F
satisfies the constraint for Kato densities but not pseudo-densities.
The new functional also does quite well in comparison with
parametrized two-point functionals.
*KL and SBT were supported by U.S. DOE grant DE-SC 0002139.
VVK also was supported by U.S. DOE NNSA award DE-NA0001944.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.S02.13
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