21 citations · 73 across the 10 of their papers we have counts for
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Spin-Phonon coupling parameters from maximally localized Wannier functions and first principles electronic structure: the case of durene single crystal
Subhayan Roychoudhury, Stefano Sanvito
Spin-orbit interaction is an important vehicle for spin relaxation. At finite temperature lattice vibrations modulate the spin-orbit interaction and thus generate a mechanism for s…
XDFT: an efficient first-principles method for neutral excitations in molecules
Subhayan Roychoudhury, Stefano Sanvito, David D. O'Regan
State-of-the-art methods for calculating neutral excitation energies are typically demanding and limited to single electron-hole pairs and their composite plasmons. Here we introdu…
Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene
Subhayan Roychoudhury, David D. O'Regan, Stefano Sanvito
Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the…