Subhayan obtained his B.Sc. and M.Sc., both in physics, from Presidency college, Kolkata and Indian Institute of Technology Bombay, respectively. From 2013 to 2017 he was a PhD student in the computational spintronics group where he worked on development and application of DFT based methods for studying charge and spin transport in organic molecules and crystals. In particular, his research consisted of application and further extension of the constrained DFT (cDFT) method to calculate neutral excitation energies of moecules and to estimate the charge transfer energies and reorganization energies of organic molecules adsorbed on inorganic substrates. In addition, he worked on a Wannier function based representation of spin-orbit coupling terms and their modulations due to lattice vibrations.
Currently, as a postdoc, Subhayan is interested in extending the aforementioned cDFT based method to simulate excitations in periodic systems. Additionally, he is interested in applying machine learning techniques for mapping simple and easy-to-obtain properties of materials into complex properties of interest.
Selected Publications
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Subhayan Roychoudhury, Stefano Sanvito, David D. O’Regan. XDFT: an efficient first- principles method for neutral excitations in molecules, arXiv:1803.01421 (2018)
- Subhayan Roychoudhury, David D. O’Regan and Stefano Sanvito. Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene, Phys. Rev. B 97, 205120 (2018).
- 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).
Full list of publication available at Google Scholar