2017/09/13 by Bikash Patra, Subrata Jana, Patra, Bikash +3
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nonlinear Optical Materials Research #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1709.04436
openalex publication_date 2017/09/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Exchange hole is the principle constituent in density functional theory,\nwhich can be used to accurately design exchange energy functional and range\nseparated hybrid functionals coupled with some appropriate correlation.\nRecently, density matrix expansion (DME) based semi-local exchange hole\nproposed by Tao-Mo gained attention due to its fulfillment of some exact\nconstraints. We propose a new long-range corrected (LC) scheme that combines\nmeta-generalized gradient approximation (meta-GGA) exchange functionals\ndesigned from DME exchange hole coupled with the ab-initio Hartree-Fock (HF)\nexchange integral by separating the Coulomb interaction operator using standard\nerror function. Associate with Lee-Yang-Parr (LYP) correlation functional,\nassessment and benchmarking of our functional using well-known test set shows\nthat it performs remarkably well for a broad range of molecular properties,\nsuch as thermochemistry, noncovalent interaction and barrier height of chemical\nreactions.\n