Thermal Density Functional Theory

Thermal DFT combines the incredibly successful quantum mechanical method of density functional theory with the statistical mechanics of thermal ensembles. Though thermal DFT was introduced by Mermin in 1965, there is renewed interest in development in thermal DFT because of its recent use in quantum molecular dynamics simulations of warm dense matter (WDM). WDM occurs at high temperatures and pressures, such as those found in the center of Jupiter or on the way to ignition of inertial confinement fusion. Our group investigates mathematical properties of the exact universal functional at non-zero temperatures to guide development of temperature-dependent exchange-correlation functionals, which are especially necessary at these extreme conditions.

Time dependent systems are also very important for understanding energy exchange and transport. So another goal of this project is to provide accurate closures for a quantum hydrodynamic scheme based on time-dependent density functional theory for non-equilibrium systems to be used in simulations of dense plasmas. The quintessential test problem is charged particle stopping in a quantum plasma, in which a projectile particle loses energy to a target plasma. The classical, linear, zero temperature, and non-degenerate limits can be used to inform our model, and we are working on extending its validity for application to warm dense matter systems.

[179] Warming Up Density Functional Theory Justin C Smith, Francisca Sagredo, Kieron Burke, Submitted (2017). [bibtex] [pdf]
[151] Excitations and benchmark ensemble density functional theory for two electrons Aurora Pribram-Jones, Zeng-hui Yang, John R. Trail, Kieron Burke, Richard J. Needs, Carsten A. Ullrich, The Journal of Chemical Physics 140, (2014). [supplementary information] [bibtex] [pdf] [doi]
[150] Exact and approximate Kohn-Sham potentials in ensemble density-functional theory Zeng-hui Yang, John R. Trail, Aurora Pribram-Jones, Kieron Burke, Richard J. Needs, Carsten A. Ullrich, Phys. Rev. A 90, 042501 (2014). [bibtex] [pdf] [doi]
[148] Thermal Density Functional Theory in Context Aurora Pribram-Jones, Stefano Pittalis, E.K.U. Gross, Kieron Burke, Frontiers and Challenges in Warm Dense Matter, edited by F. Graziani, et al. (Springer) (2013). [bibtex] [pdf]
[134] Exact conditions in finite temperature density functional theory S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, Kieron Burke, E. K. U. Gross, Phys. Rev. Lett. 107, (2011). [bibtex] [pdf]


We graciously acknowledge support from

U.S. Department of Energy (DE-FG02-97ER25308)

National Science Foundation (CHE-1112442)

Laboratory Directed Research and Development Program at Lawrence Livermore National Laboratory under project tracking code 12-SI-005.

Current People

Dave Feinblum


Aurora Pribram-Jones

Stefano Pittalis

Senior Collaborator

Frank Graziani

Paul Grabowski