Density Functional Theory
for Matter under Extreme Conditions

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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), spin-crossover and qubit macromolecules, and methods of multi-scale simulations.

Full CV

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Department    Personal
See website for contact information.

Professor Emeritus in Physics at the University of Florida and former Assoc. Dean, Liberal Arts and Sciences

Research Interests

General area of research is non-equilibrium statistical mechanics of quantum and classical systems far from equilibrium.

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Dept. Not Available    Personal Not Available

Contact information: angel_martin_a at hotmail dot com

2024-present; Assistant Scientist., Center for Molecular Magnetic Quantum Materials, Univ. Florida.
2020-2024; Post-doctoral Assoc., Center for Molecular Magnetic Quantum Materials, Univ. Florida.
Visitor UF Physics and QTP, Spring 2018; Ph.D. student, Química, CINVESTAV, Mexico City.

Research Interests

Density functional theory, especially for predictive, high-throughput study of spin-crossover and qubit macromolecules; machine learning for structure-property searches on large databases of material properties; testing, validation, and extension of functionals for use on a broad selection of systems and with multiple codes.

Website:

Dept. Not Available    Personal Not Available
Contact information: francisco dot hector at ufl dot edu

Education

• Ph.D. in Theoretical Chemistry, Universidad Autónoma Metropolitana Iztapalapa (UAM-I). 2021

Post-doctoral Assoc., Quantum Theory Project, Jan. 2021 -- April 2025.
Post-doctoral Assoc., Chemistry, UAM-I (México City) 2025 -- present.

Research Interests

Orbital-free DFT, kinetic energy density functionals, de-orbitalization of complicated DFT functionals.

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.

Website:

Dept. Not Available    Personal Not Available
Contact information: daniel dot mejia at pnnl dot gov

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., Quantum Theory Project, Nov. 2016 -- Oct. 2020.
Post-doctoral Assoc., Pacific Northwest National Lab
Staff Scientist, Pacific Northwest National Lab

Research Interests

Orbital-free density functional theory, kinetic energy density functionals, de-orbitalization, auxiliary DFT, variational fitting, linear scaling algorithims (especially for exascale machines).

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

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.

Now at:

Laboratory for Laser Energetics, Univ. Rochester (New York)

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.

Now at:

IonQ Inc.

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, Univ. Nebraska Kearney

Email:

gal at fizika dot ttk dot pte dot hu

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, Institute of Physics, U. Pecs, Hungary.

Website:

Department    Personal
Deceased 09 March 2023. Historical information displayed here is simply out of respect for our colleague.

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.

Email:

vkapila at u.arizona.edu

Now at:

Boeing Commercial Aircraft, North Charleston SC

Website:

Dept. Not Available    Personal Not Available
Contact information: kluo at njust dot edu dot cn

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., Quantum Theory Project, Jan. 2017 -- Dec. 2019.
Post-doctoral Assoc., Carnegie Institution , Dec. 2019 -- Jan. 2021.
Associate Professor (Applied Physics), Nanjing Univ. Science and Tech., March 2021 -- present

Research Interests

Time-dependent density functional theory, kinetic energy density functionals, relations of kinetic theory and tdDFT.

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.

Website:

Website

Email:

sjostrom at lanl dot gov
See website for other contact information and cv.

Deceased 02 Jan. 2025. Historical information displayed here is simply out of respect for our colleague.

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