Literature DB >> 17212482

A thermochemically competitive local hybrid functional without gradient corrections.

Hilke Bahmann1, Alexander Rodenberg, Alexei V Arbuznikov, Martin Kaupp.   

Abstract

Following the suggestion of local hybrid functionals with position-dependent exact-exchange admixture [J. Jaramillo, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003)], a functional that mixes only local and exact exchange plus local correlation has been constructed. With a simple local mixing function for the position dependence, this Lh-SVWN functional provides atomization energies for the G2-1 set that are competitive with currently available state-of-the-art functionals like, e.g., B3LYP. This is achieved without generalized gradient approximations for exchange or correlation.

Entities:  

Year:  2007        PMID: 17212482     DOI: 10.1063/1.2429058

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


  7 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.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

3.  Localized orbital corrections for the calculation of barrier heights in density functional theory.

Authors:  Michelle Lynn Hall; Dahlia A Goldfeld; Arteum D Bochevarov; Richard A Friesner
Journal:  J Chem Theory Comput       Date:  2009-11-10       Impact factor: 6.006

4.  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 5.  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

6.  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

7.  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

  7 in total

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