Density Functional Theory for Matter under Extreme Conditions
This project focuses on the advancement, implementation, and use of finite-temperature density functional theory (DFT), especially in orbital-free form, to achieve simulations of matter under extreme conditions, including warm dense matter (WDM) and systems in ultra-high magnetic fields. Closely related research in ground-state DFT and current-density functional theory is also part of our effort.
Differing sectors of our work are supported under U.S. DOE Grant DE-SC0002139 and U.S. NSF grant DMR-1912618.
This site provides a coherent description of the problems and tools, both theoretical and technical, used throughout the research community in order to promote the subject and the community.
Latest news
News items since 2021
April 13, 2026
Website upgrade
To address ADA requirements and University graphics
standards, we have undertaken a major renovation of
the OFDFT website. Please be patient as we make revisions
and remove bugs.
April 3, 2026
Smoother is Better
Quantifying the smoothness (or roughness) of the exchange-correlation potential is a tool
for improving de-orbitalization of meta-generalized gradient appoximations.
Our paper on this was published this morning. See the Publications page.
By analogy with the action associated with Laplace's equation in classical
electrostatics, we provide a measure of roughness and show how it guides
improved de-orbitalization of the r2SCAN functional.
March 11, 2026
Editor's Pick
"Thermal exchange-correlation functionals: Capturing quantum electron behavior in warm, dense
plasmas" appeared today in Physics of Plasmas 33, 030501 (2026) as an Editor's Pick. You
can download from the Publications page.
May 27, 2025
Meta-GGA Exchange-correlation Free Energy
Fully Thermal meta-GGA Exchange-Correlation Free-energy Density was published today as an Editor's Suggestion Letter in Phys. Rev. Materials. fTSCAN is the
the first complete, systematic instance of the meta-GGA rung on the finite-temperature version
of the Perdew-Schmidt exchange-correlation functional Jacob's ladder of refinement. As its
name implies, fTSCAN is the finite-temperature ("thermalized") counterpart of the SCAN ground-state functional [see J. Sun, A. Ruzsinszky, and J.P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)]. The fTSCAN reprint
is linked from the Publications page.
May 5, 2025
First public version of Warm Dense Matter Roadmap
The Warm Dense Matter Roadmap is a project undertaken by Jan Vorberger, Frank Graziani, and David Riley.
With 72 other authors, 26 topical summaries (3 pages each), and 1,244 references, it is intended to be a compact
but thorough guide to the state of the art and a stimulus to future work. A version is on the arXiv;
See the Publications page.
March 24, 2025
John F. Stanton and Henk Monkhorst
Further sorrows have befallen us. John Stanton, the Director of Quantum Theory Project (of which we are a part) died unexpectedly on March 21st while on a professional and personal visit in Boulder Colorado. Among other strengths, John was known for high-accuracy spectroscopy calculations. A few weeks earlier (22 January), Henk Monkhorst (emeritus Prof. of Physics) died also unexpectedly. Though officially retired he had remained active, indeed was scheduled to give an invited talk on non-Born-Oppenheimr coupled cluster at the 64th Sanibel Symposium. See the QTP webpage for further detail.
January 6, 2025
Travis E. Sjostrom
We regret to announce the untimely death (January 2nd) of our colleague and former group member, Travis Sjostrom. He was the
first postdoc under our DOE grant for free-energy DFT and orbital-free DFT, Dec. 2009 - Dec. 2012.
He was instrumental in the development of the KSDT exchange-correlation local spin density free
energy approximation; that publication is linked on the KSDT publication PDF. Prior to
that he led our effort in finite-temperature Hartree-Fock studies on both confined and periodic systems (including writing a code from scratch for the confined case). See Phys. Rev. B 85, 045125 (2012) and Phys. Rev. E 86, 056704 (2012). He also did the original design of this web-site. From here he went to Los Alamos National Laboratory as a T-division post-doc and then staff
member. A public obituary is available on the Rivera Family Funerals obituary page. A professionally oriented memorial is in
Contributions to Plasma Physics . We mourn his loss and express our condolences to his family and co-workers.
July 18, 2024
New URL
The site has been migrated to a new URL: https://ofdft.phys.ufl.edu The long-standing URL should still work by re-direction. As of today, there are some dead links that we are working to remedy. Let us know please (trickey AT qtp DOT ufl DOT edu) if the new URL or re-drection don't work properly and of any dead links.
October 24, 2023
OFDFT Review published!
This morning "Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations" by Wenhui Mi, Kai Luo, S. B. Trickey, and Michele Pavanello was published online by Chemical Reviews.
See the Publications page. We are indebted to Michele Pavanello for initiating that project.
March 10, 2023
Frank E. Harris
It is our somber duty to pay respects to Frank Harris, who died yesterday at age 93-1/2. Frank was involved with QTP almost from its beginning. He was instrumental in drafting the white paper and the first proposal that led to this group's DOE funding for orbital free DFT and free-energy DFT. He was also a gifted applied mathematician and an early, effective advocate of large scale, advanced computing. Only a few months ago did he give up on having a dual career with us and at Univ. of Utah. It is a keenly felt loss.
March 14, 2022
Quantum Theory Project Response to Invasion of Ukraine
We call your attention to the brief statement by the QTP faculty, including the possibility of short-term visits for displaced Ukrainian scientists. See the News and Announcements on the QTP home page.
July 20, 2021
Another tool for orbital-free DFT development now is available. Our OFDFT-modified version of the APE (Atomic Pseudopotential Engine) code now is downloadable from the Computation page. The modifications were done by Kai Luo (now at Nanjing University of Science and Technology) when he was here. Recently Héctor Francisco revived the code, added a kinetic energy density functional as an illustrative exercise, and revised Kai's notes.
May 2, 2021
Welcome also to Dr. Héctor Francisco Rodríguez as a post-doctoral associate on the NSF project. He completed his Doctor en Ciencias Químicas in January under the guidance of Prof. José Luis Gázquez (Univ. Autónoma Metropolitana, Mexico City). His thesis title (translated) was "Approximations for the Non-interacting Kinetic Energy in Terms of the Electron Density".
March 30, 2021
We are pleased to welcome Dr. Tun Sheng Tan as a post-doctoral associate. He completed his Ph.D. with Prof. John Rehr (Univ. of Washington) this past December. His thesis title was "Theory of Finite-Temperature and Non-equilibrium X-ray Absorption Spectra". For the moment, he is working remotely.
Jan. 25, 2021
Congratulations to Sandipan Dutta! He has accepted a new permanent position at Birla Institute of Technology in Pilani, India. He completed his Ph.D. here with Jim Dufty in 2013, including several publications on the uniform electron gas; see the Publications page. Then he had two postdocs in South Korea working on problems at the interface of charged particles and biology.