Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

Abstract

Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and second-order Moller-Plesset (MP2) correlation with the Perdew-Burke-Ernzerhof (PBE) functional. This functional, denoted as PBE0-2, is shown to be accurate for a wide range of applications, when compared with other functionals and the ab initio MP2 method. The qualitative failures of conventional density functional approximations, such as self-interaction error and noncovalent interaction error, are significantly reduced by PBE0-2.

accepted for publication in Chem. Phys. Lett., 5 pages, 5 figures, 1 table, supplementary material not included

References in corpus (3)

• Double-hybrid density-functional theory made rigorous
• Density functional theory with fractional orbital occupations
• Rationale for a new class of double-hybrid approximations in density-functional theory

Cited by in corpus (14)

• SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
• Thermally-assisted-occupation density functional theory with generalized-gradient approximations
• Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap
• What types of chemical problems benefit from density-corrected DFT? A probe using an extensive and chemically diverse test suite
• Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study
• Electronic Properties of Cyclacenes from TAO-DFT
• Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study
• Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
• Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
• Benefits of Range-separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Dataset of Reaction Energies and Barrier Heights
• Double-hybrid density-functional theory with meta-generalized-gradient approximations
• Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
• Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
• Van der Waals interactions in rare-gas dimers: The role of interparticle interactions