Literature DB >> 18537415

What can we learn from the adiabatic connection formalism about local hybrid functionals?

Alexei V Arbuznikov1, Martin Kaupp.   

Abstract

Local hybrid functionals with position-dependent exact-exchange admixture are a promising new generation of exchange-correlation functionals for a large variety of applications. So far, the local mixing functions (LMFs) determining the position dependence have been largely constructed in an ad hoc manner, albeit based on physical reasoning. Here the basic formalism of the adiabatic connection is employed to investigate the formal basis of local hybrids and to construct a priori LMFs. Both a local spin density approximation to the LMF (AC-LSDA LMF) and generalized gradient approximation approximations (AC-PW91 LMF and AC-PBE LMF) turn out to provide inferior performance when used in local hybrids to compute atomization energies and reaction barriers compared to previous semiempirical LMFs. This is rationalized by limited flexibility of these first-principles LMFs and some basic limitations of the adiabatic connection formalism in this context. Graphical analyses and formal considerations provide nevertheless important new insight into the physical background of local hybrid functionals.

Entities:  

Year:  2008        PMID: 18537415     DOI: 10.1063/1.2920196

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  6 in total

1.  Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization.

Authors:  Benjamin G Janesko; Aliaksandr V Krukau; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2008-09-28       Impact factor: 3.488

2.  Screened hybrid density functionals for solid-state chemistry and physics.

Authors:  Benjamin G Janesko; Thomas M Henderson; Gustavo E Scuseria
Journal:  Phys Chem Chem Phys       Date:  2008-11-05       Impact factor: 3.676

Review 3.  Range separation and local hybridization in density functional theory.

Authors:  Thomas M Henderson; Benjamin G Janesko; Gustavo E Scuseria
Journal:  J Phys Chem A       Date:  2008-12-11       Impact factor: 2.781

4.  Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection.

Authors:  Stefan Vuckovic; Tom J P Irons; Andreas Savin; Andrew M Teale; Paola Gori-Giorgi
Journal:  J Chem Theory Comput       Date:  2016-05-17       Impact factor: 6.006

5.  Evolution of DFT studies in view of a scientometric perspective.

Authors:  Robin Haunschild; Andreas Barth; Werner Marx
Journal:  J Cheminform       Date:  2016-10-05       Impact factor: 5.514

6.  A comprehensive analysis of the history of DFT based on the bibliometric method RPYS.

Authors:  Robin Haunschild; Andreas Barth; Bernie French
Journal:  J Cheminform       Date:  2019-11-21       Impact factor: 5.514

  6 in total

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