Molecular Magnetism and Quantum Theory
The MMQT group develops methods for design and simulation of quantum spin systems such as molecular magnets and spin-electric systems. The work includes development of improved quantum methods for density-functional-based design of molecular qubits and for using these results to better parametrize Hamiltonians for systems of interacting spins or qubits. A significant part of this work entails improved methods for self-interaction corrected density functional theory and for variational methods that account for relativistic corrections within a mean-field representation. Applications to many field- and spin- mediated molecular processes, with a long-term goal for simulation of solar-induced water splitting are also performed.
Dr. Mark R Pederson, Professor, Chair and Dr. C. Sharp Cook Chair of Physics
Postdoctoral Associate: Dr. Zahra Hooshmand, Dr. Chandra Shahi
M.S. Students: Karma Dema, Alex Johnson
Undergraduate Students: Kusal Khandal, Cheki Wangchuk. Rubyann Olmos, and Ian Reyes
Group Theory in Quantum Mechanics
Development and application of Fermi-Lowdin-Orbital Formulation for F-Electron Systems and Charge Transfer Excited States
Simulation of Molecular Magnets and Molecular Devices
Design of Spin Qubits
A multiferroic molecular magnetic qubit, A.I. Johnson, F. Islam, C.M. Canali and M.R. Pederson, J. Chem. Phys. 151, 174105 (2019) https://doi.org/10.1063/1.5127956
Magnetic signatures of hydroxyl and water-terminated neutral and tetra-anionic Mn12-Acetate, J. Batool, T.Hahn, and M.R. Pederson, J. Comp. Chem. 40 2301-2308 (2019); https://doi.org/10.1002/jcc.26008
Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms,, M. R. Pederson, Journal of Chemical Physics, 142, 064112 (2014), https://doi.org/10.1063/14907592.
Communicaton: Practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N2/3) storage, M.R. Pederson, J. Chem. Phys. 142, 141102 (2015); https://doi.org/10.1063/1.4917303.