21 citations · 73 across the 10 of their papers we have counts for
10 papers
Investigating the Electronic Structure of Prospective Water-splitting Oxide BaCeMnO Before and After Thermal Reduction
Subhayan Roychoudhury, Sarah Shulda, Anuj Goyal +8
BaCeMnO (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for applicati…
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…
Efficient core-excited state orbital perspective on calculating X-ray absorption transitions in determinant framework
Subhayan Roychoudhury, David Prendergast
X-ray absorption spectroscopy (XAS) is an explicit probe of the unoccupied electronic structure of materials and an invaluable tool for fingerprinting various electronic properties…
CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering
Subhayan Roychoudhury, David Prendergast
Resonant Inelastic X-ray Scattering (RIXS), which probes the occupied and unoccupied electronic subspaces in an interrelated fashion, is one of the most detailed, complex and infor…
Changes in polarization dictate necessary approximations for modeling electronic de-excitation intensity: an application to X-ray emission
Subhayan Roychoudhury, Leonardo A. Cunha, Martin Head-Gordon +1
We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on modeling X-ray emission spe…
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…
Spin-orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions
Subhayan Roychoudhury, Stefano Sanvito
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effectiv…
Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
Subhayan Roychoudhury, Carlo Motta, Stefano Sanvito
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conv…