91,433 research outputs found
Role of Exact Exchange in Thermally-Assisted-Occupation Density Functional Theory: A Proposal of New Hybrid Schemes
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Thermally-assisted-occupation density functional theory with generalized-gradient approximations
No full textEffect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
No full textEffect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study
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Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals
No full textRestoration of the derivative discontinuity in Kohn-Sham density functional theory: An efficient scheme for energy gap correction
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Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional
No full textWithout 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 Møller–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
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