Research in the FLO-SIC Center is divided into four inter-dependent thrusts: Theory, Code and Method Development, Molecular Magnets, and MOF-based catalysis. A brief overview of the objective of each thrust is given below.

Use FLO-SIC to eliminate self-interaction error from the most sophisticated DFT methods to improve the accuracy and reliability of materials calculations.

The theory effort can be divided into two parts. The first involves merging the FLO-SIC methodology with the most sophisticated – and successful -- semi-local density functionals. The object is to devise an effective way to correct self-interaction errors where needed, without degrading the performance of the functionals where they already work well. The second theory initiative is investigating how to use results from FLO-SIC calculations to eliminate self-interaction effects from time-dependent density functional theory calculations.

Senior Investigators

John P. Perdew
John PerdewLaura H. Carnell Professor of Physics and Chemistry
Temple University
 Dentisy-functional theory
 Materials theory
 Quantum chemistry
Adrienn Ruzsinszky
Adrienn RuzsinszkyAssistant Professor of Physics
Temple University
 Many-body electron theory, density functional theory
 Computational materials science 
Refine the algorithmic steps in the FLO-SIC method and optimize the FLO-SIC software to enable efficient, self-interaction-free calculations.

The Code and Method Development research is aimed at creating improved algorithms and software for implementing FLO-SIC efficiently in electronic structure calculations. The coding effort includes achieving highly parallelized software that will take advantage of next generation high performance computers. Method development objectives include instituting periodic boundary conditions and relativity to enable calculations on materials containing atoms from across the periodic table. These groups will also provide support to the Theory Thrust by critically assessing the success of FLO-SIC for eliminating self-interaction errors in practice.

Senior Researchers

Rajendra Zope
Rajendra ZopeProfessor of Physics
University of Texas-El Paso
 Properties of large, fullerene-like clusters
 Scientific programming for electronic structure methods
Tunna Baruah
Tunna BaruahProfessor of Physics and Acting Department Chair
University of Texas-El Paso
 Light-harvesting in nanostructures
 Molecular magnets
Juan Peralta
Juan PeraltaProfessor of Physics
Central Michigan University
 Non-collinear magnetism in DFT calculations
 Magnetism in nanostructures
Koblar (Alan) Jackson
Alan JacksonProfessor of Physics
Central Michigan University
 Properties of atomic clusters
 Electronic structure methods
Synthesize improved molecular magnet compounds, guided by FLO-SIC calculations of magnet properties. These compounds could be important in applications such as magnetic qubits in quantum computers.

The Molecular Magnet research thrust is exploring the interplay of chemical bonding and magnetic properties in molecular magnet compounds. A first objective of this research is to provide experimentally-determined benchmark magnetic exchange coupling data that can be used in the development of the FLO-SIC method. One objective is to synthesize new combined 3d, 4d compounds that are expected to have enhanced magnetic anisotropies. Potential applications for these compounds include ultra-high density magnetic storage devices and magnetic qubits for quantum computing.

Senior Investigators

George Christou
George ChristouDistinguished Professor of Chemistry
University of Florida
 Bioinorganic chemistry and magnetic applications of multinuclear metal complexes
 Synthesis and characterization of molecular magnet compounds
Synthesize and characterize MOF-based catalysts, guided by FLO-SIC calculations of reaction barriers and pathways. The new MOFs could be used in applications ranging from CO2 capture and converge to the separation of organic molecules.

The Transition Metal-based Catalysis research integrates experimental synthesis, and characterization with theory-based computation to study the binding of adsorbates on TM sites in metal-organic-framework (MOF) materials. The first goal of this work is to provide a benchmark set of experimentally-determined adsorption energies to test FLO-SIC calculations. Comparisons against these benchmarks will support the development of new implementations of the FLO-SIC methodology in the Theory Thrust. The second goal is to develop new and improved MOF-based catalysts for applications such as CO2 capture and conversion and molecular separations.

Senior Investigators

J. Karl Johnson
J karl JohnsonW.K. Whiteford Professor of Dept. of Chemical Engineering
University of Pittsburgh
 Clusters and periodic models of transition metal reactions in MOFs
 Quantum chemistry modeling of catalytic hydrogenation of CO2
Goetz Veser
Goetz VeserNickolas A. DeCecco Professor of Chemical Engineering
University of Pittsburgh
 Catalytic reaction of dynamics
 Nanoparticle catalysis
Nat Rosi
Nat RosiProfessor of Chemistry
University of Pittsburgh
 Inorganic and Materials Chemistry, Materials for Sustainable Energy
 Synthesis and characterization of MoFs with selected metal sites