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physics.comp-ph2025★ 1 cited
Real-space Hubbard-corrected density functional theory
Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and s…
physics.comp-ph2024
Spectral scheme for atomic structure calculations in density functional theory
Sayan Bhowmik, John E. Pask, Andrew J. Medford +1
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation o…