Samuel B. Trickey

Personal Information
  • Professor of Physics and Chemistry (emeritus June 2005)
  • Former Director QTP (1999-2004)
  • Email address: trickey at
  • Office: 2324 New Physics Building
  • Phone: 352-392-6978
  • Fax: 352-392-8722

We invite you to keep up with progress in research on orbital-free free-energy density functional theory for warm dense matter. Here's the link to the project website .
Also see research summaries below.

Research Interests

Density Functional Theory (DFT)

I work on both DFT, and to some extent, Current DFT (CDFT).

Since (Sept. 2009), we have a major Dept. of Energy project for development of orbital-free free-energy density functionals. It was renewed in Sept. 2013. Target physical systems are in the Warm Dense Matter regime: typical electron temperatures are of order 10 electron volts yet at condensed-phase densities. Co-PIs are Jim Dufty, Frank Harris, and Keith Runge. The project is a major development of earlier zero-temprature work with Valentin Karasiev (formerly of 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. See references below

With Alberto Vela (Cinvestav, Mexico City) and José Luis Gázquez (UAM-I, Mexico City) and their students and postdocs, I have been developing a modifed generalized gradient approximation exchange- correlation functionals which improve substantially on PBE GGA. See the full publication list as well as the 2009 J.Chem. Phys. paper below. More on the way.

Wuming Zhu (Ph.D. August 2005), his colleague, Liang Zhang, and I introduced a self-interaction-free ordinary DFT treatment of atoms in large external B fields. Remarkably, current DFT isn't needed. See the Phys. Rev. A 90 paper listed in the publications.

Development of Algorithms for Predictive Simulations of Materials

PUPIL (Program for User Package Interfacing and Linking) is an open-source JAVA, CORBA, and XML-based system for interoperating user application packages (e.g. electronic structure, molecular dynamics, domain identifiers) as a systematic multi-scale modeling tool. Begun under the NSF ITR-medium award (DMR-0325553), work continues on developing PUPIL. The development leadership group was Joan Torras Costa, Erik Deumens, Gustavo Seabra, Ben Roberts, and I. Joan is doing most of the work now, but we wrote a bio-molecular oriented review last year. See the publication list and the project link .

Methods for detailed DFT calculations on materials are developed in close collaboration with Jon Boettger (LANL), the principal author of the code GTOFF (that originated here). A review article is listed below.

I also work on adding features and functionality to the deMon2k molecular, gaussian basis DFT code, in cooperation with the development group at Cinvestav, Mexico City. The deMon2k home page is here .

Predictive Calculation of

  • structures and properties of Ultra-thin Films and counterpart crystals, with emphasis on surface effects related to chemical bonding in cracking, quantum size effects, energy deposition by charged particles, and high magnetic field effects.
  • high-pressure and/or high-temperature behavior of condensed systems, with emphasis on structural phase transitions, warm dense matter (temperatures of order 10 eV), as well as calibration of embedding potentials for Molecular Dynamics in multi-scale simulations.
Current computational effort is on effects of new DFT functionals (see above) upon the predicted structure and properties of simple ultra-thin films and their counterpart crystals. Some time ago, Jon Boettger (LANL) and I calculated spin-orbit splitting in graphene (see below).  

Older Representative Publications
  • Scaling, Bounds, and Inequalities for the Non-interacting Density Functionals at Finite Temperature, J.W. Dufty and S.B. Trickey, Phys. Rev. B; accepted 06 July 2011; arXiv 1105.2276v1.
  • Positivity Constraints and Information-theoretical Kinetic Energy Functionals, S.B. Trickey, V.V. Karasiev, and A. Vela, Phys. Rev. B 84, 075146 [7 pp] (2011).
  • Constraint-based Single-point Approximate Kinetic Energy Functionals, V.V. Karasiev, R.S. Jones, S.B. Trickey, and F.E. Harris, Phys. Rev. 80, 245120 [17 pp] (2009).
  • Variable Lieb-Oxford Bound Satisfaction in a Generalized Gradient Exchange-Correlation Functional, A. Vela, V. Medel and S. B.Trickey, J. Chem. Phys. 130, 244103 [6 pp] (2009).
  • Tightened Lieb-Oxford Bound for Systems of Fixed Particle Number, M.M. Odashima, K. Capelle, and S.B.Trickey, J. Chem. Theory and Comput. 5, 798-807 (2009).
  • A Versatile AMBER-Gaussian QM/MM Interface Through PUPIL, J. Torras, G. de M. Seabra, E. Deumens, S.B. Trickey, and A.E. Roitberg, J. Comput. Chem. 29, 1564-1573 (2008).
  • PUPIL: A Systematic Approach to Software Integration in Multi-scale Simulations , J. Torras, Y. He, C. Cao, K. Muralidharan, E. Deumens, H-P. Cheng, and S.B. Trickey, Computer Phys. Commun. 177, 265-79 (2007).
  • First Principles Calculation of Spin-orbit Splitting in Graphene , J.C. Boettger and S.B.Trickey, Phys. Rev. B 75, 121402(R) [3 pp] (2007); erratum Phys. Rev. B 75, 199903 (2007). .
  • Exact Density Functionals for Two-electron Systems in an External Magnetic Field , Wuming Zhu and S.B. Trickey, J. Chem. Phys. 125, 094317 [12 pp] (2006).
  • Methods and Implementation of Robust, High-precision Gaussian Basis DFT Calculations for Periodic Systems: the GTOFF Code, S. B. Trickey, J. A. Alford, and J. C. Boettger, in Computational Materials Science, vol. 15 of "Theoretical and Computational Chemistry", J.Leszczynski ed. (Elsevier, Amsterdam, 2004) 171-228.
  • State Energy Functionals and Variational Equations in Density Functional Theory, B. Weiner and S. B. Trickey, J. Molec. Struct. (Theochem) 501-02, 65-83 (2000).
  • A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry, A. Görling, S.B. Trickey, P. Gisdakis, and N. Rösch, in Topics in Organometallic Chemistry, vol. 4, P. Hofmann and J.M. Brown, Eds. (Springer Verlag, Heidelberg, 1999) 109-63.
Click here for a more extensive list of Publications. (Thanks to Richard Mathar for the massive update.)

Invited Lectures - an Older Sample

  • Coherent Approach to Orbital-free DFT, FCAM Workshop ``The Orbital-free Alternative'', Institut Henri Poincaré, Paris, 30-31 May 2011.
  • Consistent Orbital-free DFT: Stalking an Ancient Prey , Université Pierre et Marie Curie (Paris 6), Laboratoire de Chimie Théorique, Jussieu, 01 June 2011.
  • New Approaches to Old Ideas, Workshop on New Approaches to Many Electron Theory, organized by Mathematics Dept. Technische Universität Mainz and Max Planck Institut für Polymerforschung, Mainz Germany, 19 Sept. 2010.
  • Reworking the Second Rung of the Exchange-Correlation Ladder, Symposium on Density Functional Methods and Their Applications, Geburtstagfest für Prof. N. Rösch, Technische Universität München, 7 Nov. 2008.
  • Tightening the Lieb-Oxford Bound in the PBE Exchange-Correlation Functional , Simposio de Teoría de Funcionales de la Densidad, Univ. Autónoma Metropolitana -- Iztapalapa, México City, México, 17 October 2008.
  • Física de Música y Música de Física, (in Spanish) Escuela de Laudería, Instituto Nacion&aacut;el de Bellas Artes de México, Querétaro, Querétaro, México, 14 October 2008.
  • Short Course on Density Functional Theory and Applications , 10 lectures, Dept. of Physics, Michigan Technological University, Houghton Michigan, Sept. 15--19, 2008.
  • Recent Progress on Orbital-free Kinetic Energy Density Functionals for Materials Simulations , Sixth Congress of the Internat. Soc. for Theoretical Chemical Physics, Vancouver B.C., 24 July 2008

Chile Click here for 2005 visit to Chile.

Here's the link to National Farm Worker Ministry, a long-time personal commitment.
Here's the link to the Gainesville sailing club

Last modified 01 March 2016