Congratulation to Subhayan Roychoudhury for his PhD defence, which took place on December the 5th, 2017, with the External Examiner Prof. Leeor Kronik (Department of Materials and Interfaces,
Weizmann Institute of Science, Israel). Subhayan’s thesis is a collection of very high-quality works modelling spin and charge transport in organic single crystals. This includes the calculation of effective spin-phonon Hamiltonians by using density functional theory (DFT) and Wannier functions, the estimate of the reorganization energy of molecules on surfaces via contrained DFT, an efficient method to compute spin-orbit matrix elements with Wannier functions, and more recently the application of constrained DFT to the calculation of exiton binding energies. Publications from Subhayan’s thesis include:
- Subhayan Roychoudhury and Stefano Sanvito. Spin-orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions. Phys. Rev. B 95, 085126 (2017).
- Subhayan Roychoudhury, Carlo Motta, and Stefano Sanvito. Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory. Phys. Rev. B 93, 045130 (2016).