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Our research is divided into two main topics: dynamics of charge and excitation energy transfer, and subsystem DFT method development. We pursue state-of-the-art theory development as well as applications related to materials design, electron transfer in biosystems and molecule-surface interactions.

Orbital-Free Density Functional Theory

This project involves the development of novel nonlocal noninteracting kinetic energy functionals for bulk, semi-infinite and finite systems. Code development in PBCpyATLAS, PROFESS, and DFTpy.

Subsystem Time-Dependent Current Density Functional Theory

This project involves the development of a real-time TDDFT algorithm for treating molecules and materials interacting with metal and semiconducting surfaces. This project will take place in our own embedded Quantum-ESPRESSO code.

Non-Adiabatic Dynamics with Subsystem DFT

This project involves the development of electronic structure methods to carry out non-adiabatic molecular dynamics simulations in the framework of subsystem DFT. The code development for this project will take place within ADF and embedded Quantum-ESPRESSO code suites of software.

The new methods will be applied to a range of problems:

  1. Electron and exciton transfer in biosystems
  2. Dye-sensitized solar cells
  3. Organic-Metal and Organic-Semiconductor interfaces

Non-Local Potentials for Subsystem DFT

Interactions between subsystems, covalent bonds as well as weak van der Waals, are tough to get with Subsystem DFT. This project involves the development of non-local orbital-free and orbital-dependent embedding potentials for the correct treatment of these interactions between subsystems.