Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory.
Journal Article (Journal Article)
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.
Full Text
Duke Authors
Cited Authors
- Mei, Y; Chen, Z; Yang, W
Published Date
- December 2020
Published In
Volume / Issue
- 11 / 23
Start / End Page
- 10269 - 10277
PubMed ID
- 33215928
Pubmed Central ID
- PMC8341159
Electronic International Standard Serial Number (EISSN)
- 1948-7185
International Standard Serial Number (ISSN)
- 1948-7185
Digital Object Identifier (DOI)
- 10.1021/acs.jpclett.0c03133
Language
- eng