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Showing 1 to 3 of 3 for “"Orbital Localization"”.
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In Pursuit of Local Correlation for Reduced-Scaling Electronic Structure Methods in Molecules and Periodic Solids
… can be exploited, both in terms of the occupied orbitals and the unoccupied (or virtual) orbitals. In the case of the former, we highlight some of the historical developments in orbital localization before applying orbital localization robustly to infinite periodic crystalline systems [Clement, …
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Quantum Embedding Methods for the Accurate Ground and Excited Electronic Structure of Large Molecular Systems
… extended basis sets through the use of careful orbital localization, utilizing intrinsic atomic orbitals. The BE matching condition is restricted to well-localized orbitals, which allows BE to converged to at least 99\% of the correlation energy in basis sets up to cc-pVDZ. For the troublesome …
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Hubbard-corrected density functional theory : sensitivity to projection-space and renormalization of Coulomb interaction.
… is defined through projection onto localized orbitals, whose spatial extent is controlled by choices such as the muffin-tin radius in all-electron methods or the projector construction in pseudopotential approaches. As a result, the projected orbital occupancies n(RMT) entering the Hubbard …