Welcome!

PRG November 2017 -- Fall group party
U-to-D and L-to-R: Wenhui, Johannes, Sudheer, Alessandro, Pablo, Muhammed, Rupali, Michele, Alina

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. 

 


Available projects for incoming PhD students and Postdocs include

Orbital-Free Density Functional Theory

This project involves development of novel nonlocal noninteracting kinetic energy functionals for bulk, semiinfinite and finite systems. Code development in PBCpy, ATLAS and PROFESS.

Subsystem Time-Dependent Current Density Functional Theory

This project involves 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 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 softwares.

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
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Non-Local Potentials for Subsystem DFT

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