Samuel B. Trickey
Professor of Physics and Chemistry (emeritus June 2005)
Former Director QTP (1999-2004)
Email address: trickey at qtp.ufl.edu
Office: 2324 New Physics Building
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.
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)
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
is here .
Predictive Calculation of
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
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.
Older Representative Publications
Click here for a
more extensive list of Publications. (Thanks to Richard Mathar for
the massive update.)
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;
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)
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 ,
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
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
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
Last modified 01 March 2016