{"doi":"10.1021/acs.jpclett.0c03133","title":"Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory","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.","journal":"The Journal of Physical Chemistry Letters","year":2020,"id":98814,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":31,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.953,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2020-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":451702,"name":"Zehua Chen","orcid":"0000-0002-1839-5034","position":1,"is_corresponding":false},{"id":34708,"name":"Weitao Yang","orcid":"0000-0001-5576-2828","position":2,"is_corresponding":false},{"id":487704,"name":"Yuncai Mei","orcid":null,"position":0,"is_corresponding":true}],"reference_count":62,"raw_metadata":null,"created_at":"2026-07-18T22:36:58.511143Z","pmid":"33215928","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}