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physics.chem-ph2026
Strictly localized orbitals from spatial partitioning with the discontinuous Galerkin method
César Feniou, Julien Toulouse
We present a rigorous electronic-structure theory of strictly localized orbitals associated with a spatial partition of the one-electron Hilbert space that remains well defined in…
physics.chem-ph2024★ 7 cited
Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
Diata Traore, Olivier Adjoua, César Feniou +8
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtai…