Su Neil Qiang, Xu Xin. Construction of a parameter–free doubly hybrid density functional from adiabatic connection[J]. 华南师范大学学报(自然科学版), 2014, 46(6): 138-138.
引用本文: Su Neil Qiang, Xu Xin. Construction of a parameter–free doubly hybrid density functional from adiabatic connection[J]. 华南师范大学学报(自然科学版), 2014, 46(6): 138-138.
E Construction of a parameter–free doubly hybrid density functional from adiabatic connection[J]. Journal of South China Normal University (Natural Science Edition), 2014, 46(6): 138-138.
Citation: E Construction of a parameter–free doubly hybrid density functional from adiabatic connection[J]. Journal of South China Normal University (Natural Science Edition), 2014, 46(6): 138-138.

Construction of a parameter–free doubly hybrid density functional from adiabatic connection

E Construction of a parameter–free doubly hybrid density functional from adiabatic connection

  • Abstract: In this talk, the adiabatic connection (AC) formalism, coordinate scaling relations, and the second orderG?rling-Levy perturbation theory(GL2) are first reviewed. Emphasis is laid upon the construction of the AC integrand ( ), with suitable input data and the proper asymptotic behavior on as . This leads to a non-empirical DH functional, namely PBE-ACDH.The PBE-ACDH functional is unique in that it explicitly considers contributions from density scaling and singles, and it utilizes density and orbital information from the PBE functional, which has a local multiplicative potential, being most compatible with the GL2 theory. Systematical tests on heats of formation, bond dissociation enthalpies, reaction barrier heights and nonbonded interactions, using some well-established benchmarking sets, suggest that PBE-ACDH is a significant improvement over its parent functional PBE, as well as PBE0, Beckes Half-and-Half (PBE-HH) and GL2. The physical insight gained in the present work should prove useful for the further development of newfunctionals.

     

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