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Research

Summary

The Burke Research Group focuses on the development and application of Density Functional Theory(DFT). Although we began studying ground state DFT, as time evolved we shifted towards Time-Dependent DFT. One current interest is in Current Time Dependent DFT. We are interested in fundamental properties of TDDFT, such as double excitations, scattering theory, molecular wires, quantum dots, etc. Applications range from quantum chemistry and biochemistry to solid-state physics, materials science, and even electrical engineering.

Electron-molecule scattering using TDDFT

For the first time ever, we have shown how to calculate electron-molecule scattering cross-sections from time-dependent density functional theory. We show that the asymptotic behavior of the linear susceptibility contains scattering amplitudes, and then use the Dyson-like equation of TDDFT to extract an approximate correction to the cross-section for scattering off the target+electron ground-state Kohn-Sham potential. Excellent results have been found for the simplest possible system, low energy scattering from a He+ ion.

Transport in molecular wires

With a variety of collaborators in Europe and the US, we have studied how
DFT calculations are commonly done for transport through single molecules,
such as dithiolated benzene between Au electrodes, and found several errors.

Atoms and molecules in strong laser fields

When strong laser fields are applied, sometimes TDDFT with present approximations fails. This is especially true for multiple ionization and for attempts at electronic quantum control. We are trying to find improvements.

Awards & Honors