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The recently developed localized orbital scaling correction (LOSC) methodshows the ability to systematically and size-consistently reduce thedelocalization error existing in conventional density functional approximations(DFAs). Applying LOSC to conventional DFAs (LOSC-DFAs) gives much improvementfor the description of related properties, including band gaps, total energiesand photoemission spectra. However, concern and issue remain: the applicationof LOSC to DFAs is mainly through a post self-consistent field (SCF) manner,and few results from applying LOSC to DFAs with a SCF manner have beenreported. The reason is the originally proposed SCF approach for SCF-LOSCcalculation uses an approximate Hamiltonian and encounters convergence problemseasily in practice. In this work, we develop a new SCF approach with a correctHamiltonian and achieve reliable SCF-LOSC calculations. We demonstrate thecapability of the new SCF approach for SCF-LOSC to correctly describe theelectron densities, total energies and energy level alignment for the moleculardissociation process, while conventional DFAs or LOSC-DFAs with post-SCFcalculations show large errors. This work demonstrates that the new SCFapproach for SCF-LOSC would be a promising method to study problems for correctelectron densities and energy level alignment in large systems.

Self-consistent calculation of localized orbital scaling correction for  correct electron densities and energy level alignment in density functional  theory