Publications [#353863] of Weitao Yang

Journal Articles

1. Mei, Y; Chen, Z; Yang, W, Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory., The journal of physical chemistry letters, vol. 11 no. 23 (December, 2020), pp. 10269-10277 [doi]
   (last updated on 2026/01/16)

   Abstract:
   The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). However, the application of LOSC to DFAs was mainly through a post self-consistent field (SCF) manner, and few results from applying LOSC to DFAs in an SCF manner have been reported. The reason is that the originally proposed SCF approach to SCF-LOSC calculation uses an approximate Hamiltonian and encounters convergence problems easily in practice. In this work, we develop a new SCF approach with a correct Hamiltonian and achieve reliable SCF-LOSC calculations. We demonstrate the capability of the new SCF approach for SCF-LOSC to correctly describe the electron densities, total energies, and energy-level alignment for the molecular dissociation process, while conventional DFAs or LOSC-DFAs with post-SCF calculations show large errors. This work demonstrates that the new SCF approach for SCF-LOSC would be a promising method for studying problems for correct electron densities and energy-level alignments in large systems.