Samuel B. Trickey
Website:
Department
Personal (old)
See website for contact information.
Professor Emeritus in Physics and Chemistry, Univ. Florida. Former QTP Director and, prior to that, Executive Director, Information Technologies and Services for University of Florida.
Research Interests
Main research interests are density functional theory (especially orbital-free and finite-temperature), applications of DFT to matter under extreme conditions (e.g. warm dense matter, nanoscale systems), and methods of multi-scale simulations.
James Dufty
Website:
Department
Personal
See website for contact information.
Professor Emeritus in Physics at the University of Florida.
Research Interests
General area of research is non-equilibrium statistical mechanics of quantum and classical systems far from equilibrium.
Postdocs and Visitors
Angel Martin Albavera Mata
Website:
Dept. Not Available
Personal Not Available
Contact information: angel_martin_a at hotmail dot com
Visitor, Spring 2018; Ph.D. student, Química, CINVESTAV, Mexico City.
Research Interests
Density functional theory, with recent emphasis on testing and validation of functionals on a broad selection of systems and with multiple codes.
Kai Luo
Website:
Dept. Not Available
Personal Not Available
Contact information: kluo at ufl dot edu
Education
- Ph.D. in Physics, 2015, Hunter College of City University of New York
- B. Sc., 2010, Nanjing Univ, China
Post-doctoral Assoc., Chemistry, Cornell Univ. 2015-2016.
Post-doctoral Assoc., January 2017 -- present.
Research Interests
Time-dependent density functional theory, kinetic energy density functionals, relations of kinetic theory and tdDFT.
Daniel Mejía Rodríguez
Website:
Dept. Not Available
Personal Not Available
Contact information: dmejiarodriguez at ufl dot edu
Education
- Ph.D. in Theoretical Chemistry, 2015, CINVESTAV, Mexico City
- B. Sc. in Pharmaceutical Chem., 2007, Inst. Politécnico Nacional, Mexico City.
Post-doctoral Assoc., Chemistry, CNRS Orsay France. 2015-2016.
Post-doctoral Assoc., Nov. 2016 -- present.
Research Interests
Auxiliary density functional theory, variational fitting, linear scaling algorithims, kinetic energy density functionals.
Jeffrey M. Wrighton
Website:
Dept. Not Available
Personal Not Available
Contact information: wrighton at ufl dot edu
Education
- Ph.D. Physics, 2004, Univ. of Florida
- B. Sc., Physics, 1997, Univ. of West Florida
Post-doctoral Assoc. and/or Adjunct, Physics, Univ. Florida; 2004 -- present.
Instructional Design Consultant (independent) Nov. 2004 -- present.
Research Interests
Computational plasma spectroscopy; quantum effects in clasical statistical mechanics; kinetic theory; relationship of classical and quantum density functional theory.
Affiliates
Frank E. Harris
Website:
Department
Personal
See website for contact information.
Resident Adjunct member of QTP and Professor of Physics at Univ. of Utah.
Research Interests
Research is in the area of theoretical electronic methods to applications involving specific systems.
Keith Runge
Contact:
krunge at bellsouth.net
Director of Research, Dept. of Mat. Science & Engr., Univ. Arizona
Research Interests
Path integral molecular dynamics, novel approaches to inter-scale interfaces in multi-scale simulations, and simulation of large aperiodic systems.
Alumni
Lázaro Calderín
Email:
lazarojcalderinh at ufl.edu
Website:
Education
- Ph.D. in Physics, 2005, Queens's University, Kingston, Ontario, Canada
- Licenciatura in Physics, 1987, Univ. de la Habana, Cuba
Research Interests
Density functional theory fundamentals, kinetic energy density functionals, response functions, algorithms and software for large-scale high-performance computing on complex materials.
Now at:
Dept. of Materials Science and Engineering, Univ. Arizona
Debajit Chakraborty
Email:
debajitc at gmail dot com
Education
- Ph.D. in Theoretical & Computational Chemistry, 2011, McMaster University, Canada
- M.Sc. in Chemistry, 2006, Indian Institute of Technology, Kharagpur, India
Research Interests
Development of Kinetic energy Functionals in terms of density functions and pair density functions and associated hierarchies.
Now at:
Dept. of Physics, Wake Forest Univ.
Tamás Gál
Email:
"lastname" at qtp.ufl.edu
Selected Publications
- Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized
density functional theory.
T. Gal, P. Geerlings, J. Chem. Phys. 133, 144105 (2010) - Stability of equilibrium under constraints: role of second-order
constrained derivatives.
T. Gal, J. Phys. A 43, 425208 (2010) - The N-particle wave function as a homogeneous functional of the density.
T. Gal, Int. J. Quantum Chem. 107, 2586 (2007) - Functional differentiation under conservation constraints.
T. Gal, J. Phys. A 35, 5899 (2002) - First-degree homogeneous N-particle noninteracting kinetic-energy density
functonals.
T. Gal, Phys. Rev. A 64, 062503 (2001)
Now at:
Dept. Theoretical Physics, U. Pecs, Hungary.
Vivek Kapila
Email:
vkapila at u.arizona.edu
Now at:
Boeing Commercial Aircraft, North Charleston SC
Valentin Karasiev
Email:
vkarasev at lle dot rochester dot edu
Education
- Ph.D. in Physics & Mathematics, 1993, St.Petersburg State University
- M.Sc. in Physics, 1990, St.Petersburg State University
Research Interests
- Kohn-Sham Density Functional Theory (DFT): formalism, development of functionals and methods.
- Orbital-Free DFT: development and implementation.
- Finite Temperature DFT: development and warm dense matter applications.
- Application of DFT methods to design of new Si/SiO2 materials for photovoltaic applications.
- Relativistic Dirac-Kohn-Sham methods, QED and Electroweak Radiative Corrections for Heavy Atoms and Highly Charged Ions.
Awards:
IBM-Löwdin Fellowship, 41st Sanibel Symposium, 2001.
Contributions to Research:
More than 60 articles in international journals in the fields of quantum electrodynamical theory, quantum chemistry and density functional theory. Participant of about 40 international scientific events.
Now at:
Laboratory for Laser Energetics, Univ. Rochester (New York)
Travis Sjostrom
Website:
Email:
sjostrom at lanl dot gov
See website for other contact information and cv.
Education
- Ph.D. in Physics, 2008, University of Utah
- B.S. in Physics, 2002, University of Utah
Research Interests
Includes density functional theory development and application. Also electronic structure of nano-scale systems, e.g., quantum dots and nanowires.
Now at:
Los Alamos National Laboratory, Group T-5
Quick View
- Samuel B. Trickey (PI)
- James Dufty (co-PI)
- Frank E. Harris (Affiliate)
- Keith Runge (Affiliate)
- Angel Martín Albavera Mata
- Kai Luo
- Daniel Mejía-Rodríguez
- Lázaro Calderín (Alumnus)
- Debajit Chakraborty (Alumnus)
- Tamas Gal (Alumnus)
- Vivek Kapila (Alumnus)
- Valentin Karasiev (Alumnus)
- Travis Sjostrom (Alumnus)