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.
Nov. 23, 2020
We have corrected a confusing inconsistency of nomenclature regarding the Cancio and Redd kinetic energy density functionals in our Reference Data Functional Glossary of orbital-free KE density functionals. We thank Dr. Susi Lehtola for pointing out the anomaly.
Nov. 20, 2020; Oct. 21, 2020
Two Open Post-doctoral Positions
Both of these postions now are filled.Oct. 21, 2020 - Two Open Post-doctoral Positions Unexpected disruptions have led to our having two post-doctoral positions available immediately. The Principal Investigator is Prof. Sam Trickey. Co-Principal Investigators are Profs. Jim Dufty (Florida) and Antonio Cancio (Ball State).
One position (funded by NSF) is to advance de-orbitalized and orbital-free ground-state exchange-correlation functionals. An example of recent progress is Phys. Rev. B 102, 121109(R) (2020) . Challenges include analysis of the consequences of de-orbitalization upon constraint satisfaction, numerical stability of density-Laplacian-containing functionals, and first principles construction of orbital-free meta-GGAs.
The other (funded by DOE) is more on the free-energy DFT side, including systematic free energy extension of the very new r2SCAN-L orbital-free meta-GGA exchange-correlation functional, exploration of a novel approach to atomic shell-structure in a single-point, orbital-free kinetic energy density functional, and extension of time-dependent DFT to non-zero temperature without certain restrictive assumptions in the proofs. Examples of relevant prior work include Phys. Rev. B 101, 075116 (2020) and Phys. Rev. E 98, 033203 (2018).
Both positions require a solid background in many-electron theory as well as demonstrated ability to render new schemes in major electronic structure codes. Positions are tenable for up to 3 years.
Interested candidates should send a current curriculum vitae (including publication list) and contact information (email and phone numbers) for three references to Prof. Sam Trickey, trickey at ufl.edu .
Oct. 3, 2020
Congratulations to Daniel Mejía Rodríguez who has gone to Pacific Northwest National Laboratory. He will continue as a valuable collaborator. Also welcome back Angel Martín Albavera Mata, who has just begun as a post-doc in the Center for Molecular Magnetic Quantum Materials. He was a student visitor in our group in Spring 2018.
May 13, 2020
Post-doctoral position open: The project is to develop deorbitalized and orbital-free density functional exchange-correlation approximations. It is in collaboration with Antonio Cancio of Ball State Univ. The position is funded by NSF. Initial appointment is for one year with the possibility to extend it for up to three years total. Details are in the advertisement letter.
May 11, 2020
Congratulations to Daniel Mejía Rodríguez. His work on deorbitalized exchange correlation functionals and their coding led to his inclusion as one of the co-authors of the review article about the latest version of the NWChem code suite. His name is highlighted (in Gator Orange) in the author list on the Publications page.
May 7, 2020
We have been notified that National Science Foundation has awarded a grant to Sam Trickey and co-PI Antonio Cancio (Ball State Univ.) for work on meta-GGA exchange-correlation functionals that do not depend explicitly on the Kohn-Sham kinetic energy density ("deorbitalized" functionals).
April 13, 2020
Generalized hydrodynamics revisited, by Jim Dufty, Kai Luo (alumnus of our group), and Jeff Wrighton has appeared as an Editors Suggestion in Phys. Rev. Research. Congratulations gentelemen! The pdf is accessible from the Publications page.
March 9, 2020
Slides from the three presentations from our group that were supposed to have been given last week at the cancelled Amer. Phys. Soc. March meeting have been posted at Presentations.
Feb. 10, 2020
In what has become a valuable annual visit, Profs. José Luis Gázquez (Universidad Autónoma Metropolitana, Cd. de México) and Alberto Vela (CINVESTAV, Cd. de México) are here this week. Discussions include work under way on derivative-discontinuity shifted density functional approximations (see very recent J. Phys. Chem. A article under Publications), locally parametrized non-separable generalized gradient approximations (also on the Publications page), and a systematic strategy for moving beyond generalized gradient approximations without invoking orbital dependence.
Feb. 03, 2020
We are pleased to welcome Prof. Dr. Notker Rösch (Technische Universität München) for a few days to discuss, inter alia, the challenge of accurate spin-manifold calculations with orbital-independent density functional approximations.
Dec. 23, 2019
Several recently submitted papers have been posted at Publications.
Sept. 5, 2019
Congratulations to Kai Luo, who has taken up a new position at the Carnegie Institution for Science in Ron Cohen's group. Kai joined our group in Jan. 2017 and, among other achievements, led the work on the LKT kinetic energy density functional as well as working on the relationship of the Kubo-Greenwood scheme to time-dependent DFT. His new web page is at the Carnegie Science Earth and Planets Laboratory site.
July 9, 2019
A presentation from last week, about our de-orbitalized metaGGA functionals (especially SCAN-L, the deorbitalized SCAN), has been posted at Presentations.
May 30, 2019
PDFs of four recent presentations (two each from this year and 2018) from group members have been added to the Presentations.
Jan, 22, 2019
Our LKT orbital-free kinetic energy density functional [Phys. Rev. B 98, 041111(R) (2018)] has been added to the main branch of the public PROFESS repository. Kai Luo ("L" in "LKT") contributed the code. Thanks to the authors and maintainers of PROFESS.
Oct. 18, 2018
Alert! A bug in the pressure calculation of our PROFESS@QE package has been fixed. Please see the Computation page to download the corrected tarball.
Sept. 24, 2018
Please join us in welcoming Dr. Dongdong Kang for a one-year visit in our group. He is from the Department of Physics, National University of Defense Technology, Changsha China.
April 25, 2018
We've initiated a new resource. Under Reference Data, we've put up a first implementation of a pop-up periodic table that enables the user to get atomic kinetic energies for many different orbital-free KE functionals. We will be improving and extending this and other technical data resources. Suggestions are welcome. Thanks to Kai Luo and Daniel Mejia-Rodiguez for doing the calculations and preparing the presentation.
April 16, 2018; update May 23
For those who read Spanish, the article about the ceremony for Sam Trickey's admission as a Corresponding Member of the Academia Mexicana de Ciencias in the "Boletin Informativo" is here. A related article is at the Academy's news site. And an interview is here .
March 12, 2018
It is a pleasure to welcome Angel Martín Albavera Mata for a three-month visit. Angel is a Ph.D. student with Prof. Alberto Vela at CINVESTAV-Zacatenco in Mexico City. His work here will be on testing and validation of the performance on solids of the various Mexican collaboration exchange-correlation functionals. This is an important topic for the progress of orbital-free DFT, as those functionals are all generalized-gradient approximations.
Feb. 14, 2018
After repeated, almost inexplicable delays, our Valentine's present is the appearance (at last!) of our generalized gradient approximation for the exchange-correlation free energy, KDT16. See Phys. Rev. Lett. 120, 076401 (2018) on Publications.
August 15, 2017
Jeff Wrighton has been a collaborator with Jim Dufty for several years. It is a pleasure to announce that Jeff has formally joined the group.
July 24, 2017
With appreciation for his many contributions, mixed with understandable (we trust) regret at his departure, we are proud to report that Valentin Karasiev has taken a Staff Scientist position in the High-energy Density Physics Group of the Laboratory for Laser Energetics, University of Rochester.
June 23, 2017
Today we are happy to announce the first public release of our Kubo-Greenwood electrical conductivity post-processor package for use with QuantumEspresso. The KGEC code and Guide are available from our Computation page and the paper that describes both the underlying analysis and the implementation is downloadable from Publications.
June 11, 2017
It is gratifying to report that the book Frontiers and Challenges in Warm Dense Matter [Springer] continues to draw interest as measured by eBook chapter downloads. The numbers are 1,572 [2016], 1,597 [2015], and 1,822 [2014]. The book grew out of the 2012 IPAM long program on high energy density physics in which several members of our group participated. The book editors are Frank Graziani, Michael Desjarlais, Ronald Redmer, and Sam Trickey.
April 3, 2017
Congratulations to Lázaro Calderín, who has gone to the College of Engineering, Univ. of Arizona, as Assistant Research Professor. Among other contributions, Lázaro led the Kubo-Greenwood code development project.
March 23, 2017
The LibXC initialization test for our KSDT functional has been updated to include C code as well as the previous Fortran code. See the "LSDA Exchange-Correlation Free Energy Subroutines" item on the Computation page and the paper on the underlying, the algorithms, and implementation is on our
March 19, 2017
Newly posted on the Presentations page are the PDFs for our four presentations at the APS March meeting last week.
Dec. 19, 2016
On the Publications page, take a look at the manuscript announcing our new finite-T Generalized Gradient Approximation exchange-correlation functional, KDT16. It reduces to PBE at T=0 K but gives noticeably different pressures in, for example, Al and deuterium at temperatures into the WDM regime.
Dec. 12, 2016
We are happy to announce that Sam Trickey has been named a Corresponding Member of the Academia Mexicana de Ciencias in recognition of his long, extensive involvement in materials physics and chemical physics research in México.
July 1, 2016, Update Oct. 31, 2016
TWO POSTDOC POSTS
Both positions now have been filled. For context, the advertisement letter still is posted.June 15, 2016
The LibXC implementation of our KSDT local spin density approximation exchange-correlation free energy functional will not initialize properly if called in the standard way. A HOWTO file which explains the extra initialization and a set of simple test routines now is available from Computation.
May 10, 2016; Update June 13
Deb got married! Congratulations to him and Aindrila. And he is leaving. We wish him well. The wedding celebration reception here in Gainesville was May 1st. A photo from that event is on the People page.
March 2, 2016
Version 2 of PROFESS@QuantumEspresso is released! The main change is utilization of PROFESS version 3.0 and QuantumEspresso version 5.2.1. The README and new tarball are downloadable from Computation. Licensure continues to be GNU GPL. Give the package a try. Let us know what you think.
Dec. 18 and 23, 2015
Our KSDT LSDA exchange-correlation free energy functional is in LibXC v3.0.0, which is to be released. (Presently it is listed as KSDT2; we have asked that this be corrected.) We will provide a test code and data downloadable from here when the LibXC version is released. Meanwhile, the LibXC development version that includes KSDT is downloadable from the LibXC svn repository. Go to the LibXC download page and scroll down for the instructions.
June 17, 2015
Subroutines to evaluate the LSDA exchange-correlation free energy functional now are downloadable from the Computation page. Details of this KSDT functional, which was obtained by fitting to high-precision path-integral Monte Carlo data, are in Phys. Rev. Lett. 112, 076403 (2014); see Publications The subroutines are substantially the same as those in our PROFESS@Quantum-Espresso (version 1) package. As customary, licensure is GNU GPL.
June 10, 2015
Travis Sjostrom of Los Alamos National Lab (and an alumnus of our group) is visiting. He will present a talk on his recent work on Friday, 12 June, 2:00 pm.
Jan. 22, 2015
We are pleased to welcome Dr. Lázaro Calderín to the group. He began last week. Until logistics of his move from Penn State to Gainesville are completed, he will be working remotely. Initially he will be working on temperature effects in calculated spectra.
Nov. 7 and 19, 2014
High-precision, smooth fits to various commonly encountered combinations Fermi-Dirac integrals are treated in our new paper. The fits have smooth derivatives, an important property lacking in several of their predecessors. The reprint is available on the publications page. Nov. 19 update: GPL-licensed software for these fits now is available for download from the Computation page.
July 1, 2014
"Frontiers and Challenges in Warm Dense Matter" is out. This book collects papers written after the IPAM Warm Dense Matter workshop in Spring 2012 by participants. Springer is the publisher. Editors are Frank Graziani, Michael Desjarlais, Ronald Redmer, and Sam Trickey. Here's the cover image . Reprint of our chapter "Innovations in Finite-Temperature Density Functionals" is available from Publications.
June 4, 2014
Our PROFESS@Quantum-Espresso software for driving ab initio MD in Quantum-Espresso with our OFDFT functionals in PROFESS (and T-dependent XC in Q-E) now is available for download from the Computation page. The paper describing the implementation is available from Publications.
April 16, 2014
With pleasure we welcome Prof. Michael Bonitz of the Chair in Statistical Physics (Lehrstuhl Statistische Physik), Christian Albrechts Universitaet zu Kiel. He will be spending parts of his sabbatical in Univ. of Florida Physics over the next few months. Today his informal presentation is on recent path integral Monte Carlo work on many-fermion systems, notably the uniform electron gas.
March 11, 2014
This week and next, Prof. Jim Lutsko of the Center for Nonlinear Phenomena and Complex Systems of the Universite' Libre de Bruxelles (Belgium) is visiting. Discussion presentations on 11, 13, and 14 March will focus on the relationships of classical and quantum density functional theory.
Feb. 10, 2014
Welcome to Eyal Segev (Hebrew University of Jerusalem) this week. He is a member of Prof. Doron Gazit's group in the Racah Institute of Physics. His talk tomorrow is entitled "The Leading Correction to the Thomas-Fermi Model at Finite Temperature in a Functional Form".
Jan. 15, 2014
Update: our finite-temperature LSDA paper has been accepted by Phys. Rev. Lett. The accepted version, which has small editorial revisions, is accessible from Publications. Postscript (10 Feb.): the editors changed the title several times. The eventual title is on the version now posted.
Dec. 19, 2013
We have posted a corrected version of our finite-temperature LSDA paper and supplemental information. Go to Publications. Some of the parameters in Table I of the previous version were incorrect, so if you downloaded that version, please discard it. None of the conclusions of the paper are changed and changes in the figures are essentially indiscernible.
Dec. 16, 2013
This week Debajit Chakraborty will present a talk to M4 = "Methods for Modeling Molecules and Materials", at Mc Master University. Last week, Sam Trickey took part in the Reunion Meeting of the 2012 Long Program on High Energy Density Plasmas of the Inst. of Pure and Applied Mathematics, UCLA. Both talks presented our group's recent progress on two fronts: a fully non-empirical, orbital-free non-interacting free-energy functional in the generalized gradient approximation and a finite-T exchange-correlation functional purely from restricted path integral Monte Carlo data. A reprint of the former paper and a preprint of the latter are posted at Publications under The Research.
Sept. 1, 2013
It is a pleasure to announce that our Dept. of Energy grant has been renewed for three years, effective today. The grant is under the Theoretical Condensed Matter Physics Program of the Division of Materials Sciences and Engineering in the Office of Basic Energy Sciences. The Program Officer is Dr. James Davenport.
July 26, 2013
Two additional pseudopotentials are available for download. The first is the Al local Heine-Abarenkov PP in reciprocal space for use with Profess and CASTEP. The second is our local regularized PP for H, published previously in reciprocal space form in the the format for Profess, now also in UPF format for Quantum Espresso. Go to Computation under The Research.
July 10, 2013
Valentin Karasiev and Sam Trickey presented `Constraint-based development of finite-temperature. orbital-free density functionals'' and ``Orbital-free molecular dynamics for warm dense hydrogen and deuterium'', at the Warm Dense Matter 2013 meeting (Saint Malo France) 23-26 June. Sam also gave the opening talk at the CECAM-Berlin 2013 meeting ``Density Functional Theory: Learning From the Past, Looking to the Future'', 2-5 July 2013. The title was``Fast ab initio MD with Non-empirical Orbital-free Density Functionals''.
April 11, 2013
The visitor program for this academic year concluded yesterday with the second of two presentations by Paul Grabowski (Los Alamos National Laboratory). Paul presented talks on numerical studies of the limitations of wave-packet molecular dynamics for high energy density systems and on MD simulations of stopping to test kinetic models in such systems.
Mar. 7, 2013
Our transferable pseudopotentials and projector augmented wave data sets now are available for download. Go to Computation under The Research.
Feb. 15, 2013
Thanks to Michael Desjarlais (Sandia National Laboratory, Albuquerque NM) for two full days (just completed) of stimulating discussions on density functional methods in the context of ab initio molecular dynamics. Some of the major topics in the wide-ranging conversations were transport calculations and their underlying formulation, reliable calculation of Hugoniots, characterization of phase boundaries in light and heavy metals (including opportunities to use our newly developed finite-T orbital-free functionals), and systematic code and methodology comparisons.
Jan. 28, 2013
We welcome Richard W. Lee (Institute for Material Dynamics at Extreme Conditions, Physics Dept., U. Calif. Berkeley) today and tomorrow for extensive discussions on experimental probes of WDM. The non-uniformities which have been found in multiple experiments have considerable significance for some of the theoretical assumptions on which the great majority of computational treatments of WDM are based.
Jan. 8, 2013
Travis Sjostrom has left to join group T-5 at Los Alamos National Laboratory. In late Fall 2012, Tamás Gál left to take up a faculty position in Theoretical Physics at the Univ. of Pecs, Hungary. Congratulations to both Támas and Travis!
Jan. 4, 2013
Frank Harris is co-author of the newest edition of the famous Arfken text. The bibliographic reference is: "Mathematical Methods for Physicists, 7th edition", George B. Arfken, Hans J. Weber, and Frank E. Harris (Academic Press, 2013). In other similar professional activities, Jim Dufty is a co-editor of the Proceedings of the 14th International Conference on Non-ideal Plasmas, and Sam Trickey was just reappointed to another three-year term as Specialist Editor (Condensed Matter Physics) for Computer Physics Communications .
Sept. 5-7 & 10-14, 2012
Four of us (Jim Dufty, Valentin Karasiev, Travis Sjostrom, and Sam Trickey) presented talks at the CECAM Workshop (Paris) entitled "Orbital-free Approach to High Energy Density Physics". Here's a PDF of the agenda. See the link at the right as well.
Condensed matter and materials physics is growing in scope and reach. After the CECAM Workshop, the delegation went to Rostock Germany for PNP-14; see the link at right. From the program, it is increasingly clear that WDM problems are much better addressed in detail by taking the methods of condensed matter and materials physics upwards in temperature and pressure than by attempting to stretch standard plasma methods downward. Our presentations were emblematic of that trend.
May 21-25, 2012
We presented papers and helped organize the "Workshop on Computational Challenges in Warm Dense Matter" at the Institute of Pure and Applied Mathematics (IPAM), U. California Los Angeles. This was Workshop IV of the IPAM "Long Program on Computational Methods in High Energy Density Plasmas". PDFs of presentations by Jim Dufty, Travis Sjostrom, and Sam Trickey may be obtained from the Workshop webpage at IPAM.
Feb. 27, 2012
Our PI, Sam Trickey, was one of 149 Outstanding Referees named this year by the American Physical Society. The announcement was at the "March meeting". He joins one of our co-PIs, Jim Dufty, who received the same honor in 2009. This is a lifetime award. According to the APS, about 150 referees are honored each year out of about 60,000 currently active referees. The full list is available from the APS.
Nov. 14-18, 2011
A mini-conference was held on "Dense Quantum Plasma Simulation" at the APS Division of Plasma Physics meeting, Salt Lake City, November 14-18. The mini-conference, organized by Michael Bonitz, Jim Dufty, and Frank Graziani, was comprised of two oral sessions Nov. 17 and 18 and a poster session. Please see this outline for more information or Michael Bonitz' website for abstracts of invited talks.
Talks given from this group (in pdf):
Restricted Path-Integral Molecular Dynamics for Simulating the Correlated Electron Plasma in Warm Dense Matter
Vivek Kapila (co-authors Pierre Deymier and Keith Runge)
Temperature-Dependent Behavior of Confined Many-electron Systems in the Hartree-Fock Approximation
Travis Sjostrom (co-authors Frank Harris and Sam Trickey)
Posters:
Finite-Temperature Orbital-free Density Functional Calculations for Warm Dense Lithium
Valentin Karasiev (co-authors Travis Sjostrom and Sam Trickey)
Classical Representation of a Quantum System at Equilibrium
Sandipan Dutta (co-author James Dufty)
Sept. 9, 2011
Scaling, bounds, and inequalities for the noninteracting density functionals at finite temperature was published as an Editors' Suggestion in Physical Review B.
James W. Dufty and S.B. Trickey, Phys. Rev. B 84, 125118 (2011)
PDF
Sept. 7-9, 2011
Sam Trickey gave an invited talk, found here, entitled Temperature-Dependent Behavior of Confined Many-electron Systems in the Hartree-Fock Approximation at the "First International Workshop on Studies of Confined Quantum Systems" held at the Universidad Metropolitana Autonoma - Iztapalapa, Mexico City.
July 24-29, 2011
The Strongly Coupled Coulomb Systems 2011 conference was held in Budapest, Hungary. Jim Dufty contributed a talk entitled Classical Representation of a Quantum System at Equilibrium, which can be found here.
May 30-31, 2011
Jim Dufty and Sam Trickey gave invited talks at "The Orbital-free Alternative" workshop, held at the Institut Henri Poincaré, Paris, May 30-31, 2011. This was a discussion meeting sponsored by the French node of CECAM (Centre Européen de Calcul Atomique et Moléculaire). Jim's talk was entitled "Properties of the Finite Temperature Non-Interacting Density Functionals". Sam's was "Coherent Approach to Orbital-free DFT". There was ample time for really fruitful, detailed discussion.
The purpose was to assess the opportunity and need for a full CECAM workshop on orbital-free DFT. The conclusion was that the main need is to focus primarily on finite- temperature OF-DFT, with the zero-temperature problem as a crucial limiting case. Several hours were devoted to crafting a list of key elements for a proposal to CECAM to fund such a meeting. Thanks go to our colleagues Flavien Lambert and Jean Clérouin for organizing this very fruitful gathering.
A program for the meeting, including abstracts for the talks can be found here.
March 21-25, 2011
At the APS March meeting, Dallas, five talks were given by the group. Abstracts can be found below
Reference Calculation of Temperature-dependent Behavior of Confined Many-electron SystemsAll-Electron and Pseudopotential Orbital-Free Density Functional Calculations
Finite-temperature Exchange and Correlation Functionals in Self-Consistent Calculations
Contributions to the Non-interacting Free Energy Density Functional
Finite Temperature Scaling of the Non-interacting Free Energy Density Functional
February 27, 2011
51st Annual Sanibel meeting was held Feb. 25 - Mar. 1. Two sessions devoted to warm dense matter were organized including speakers Michael Desjarlais, Chandre Dharma-wardana, Flavien Lambert, Burkhard Militzer, Andrew Ng, and Frank Graziani. Following talks a poolside roundtable meeting was held with the speakers and the group. Abstracts of the talks can be found here under Plenary VIII and IX.
December 15-20, 2010
The PacifiChem 2010 meeting was attended by Valentin Karasiev, where he gave an invited talk on new work in an OFDFT session entitled Recent advances in development of single-point orbital-free kinetic energy functionals, found here.
November 15-18, 2009
The report of the DOE workshop on Basic Research Needs for High Energy Density Laboratory Physics was published Oct. 2010. It can be found here. Sam Trickey was a member of the warm dense matter sub-group. Its report is chapter 6.
September 2009
A new Dept. of Energy project development of orbital-free free-energy density functionals started at UF. Target physical systems are in the Warm Dense Matter regime: systems with electron temperatures of order 10 electron volts at solid densities. Co-PIs are Sam Trickey, Jim Dufty, Frank Harris, and Keith Runge. This is an outgrowth of zero-temprature work with Valentin Karasiev (IVIC, Venezuela) and Frank Harris on developing orbital-free approximations to the Kohn-Sham kinetic energy to use in calculating Born-Oppenheimer forces in fast molecular dynamics simulations.
