2 citations · 2 across the 1 of their papers we have counts for
3 papers
Excitonic effects in X-ray absorption spectra of fluoride salts and their surfaces
Ana Sanz-Matias, Subhayan Roychoudhury, Xuefei Feng +5
Operando X-ray absorption spectroscopy (XAS) can probe the electrode-electrolyte interface with single-digit nanometer depth resolution and offers a wealth of insight into the evol…
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…
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…