Samuel B. Trickey

Website:

Department    Personal
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 warm dense matter and to nanoscale systems, and methods of multi-scale simulations.

Frank E. Harris

Website:

Department    Personal
See website for contact information.

Resident Adjunct member of QTP and Professor of Physics at the University of Utah.

Research Interests

Research is in the area of theoretical electronic methods to applications involving specific systems.

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.

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.

Valentin Karasiev

Address:

Quantum Theory Project,University of Florida, NPB#92, Gainesville, FL, 32611


Phone:

+1(352)392-6976


Fax:

+1(352)392-8722


Email:

vkarasev at qtp.ufl.edu


Education

  • Ph.D. in Physics & Mathematics, 1993, St.Petersburg State University
  • M.Sc. in Physics, 1990, St.Petersburg State University

Research Interests

  1. Kohn-Sham Density Functional Theory (DFT): formalism, development of functionals and methods.
  2. Orbital-Free DFT: development and implementation.
  3. Finite Temperature DFT: development and warm dense matter applications.
  4. Application of DFT methods to design of new Si/SiO2 materials for photovoltaic applications.
  5. 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.

Debajit Chakraborty

Email:

deb.chakraborty at ufl.edu

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.

Lázaro Calderín

Email:

lazarojcalderinh at ufl.edu


Website:

Personal

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.

Alumni

Travis Sjostrom

Website:

Website


Email:

"lastname" at qtp.ufl.edu
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

Tamás Gál

Email:

"lastname" at qtp.ufl.edu


Selected Publications

  1. Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory.
    T. Gal, P. Geerlings, J. Chem. Phys. 133, 144105 (2010)
  2. Stability of equilibrium under constraints: role of second-order constrained derivatives.
    T. Gal, J. Phys. A 43, 425208 (2010)
  3. The N-particle wave function as a homogeneous functional of the density.
    T. Gal, Int. J. Quantum Chem. 107, 2586 (2007)
  4. Functional differentiation under conservation constraints.
    T. Gal, J. Phys. A 35, 5899 (2002)
  5. 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