Literature DB >> 20568852

Local hybrids as a perturbation to global hybrid functionals.

Robin Haunschild1, Benjamin G Janesko, Gustavo E Scuseria.   

Abstract

We present new local hybrids of generalized gradient approximation exchange, designed to be small perturbations to the corresponding global hybrid. In general, local hybrids include a position-dependent admixture of nonlocal Hartree-Fock exchange. These new local hybrids incorporate a constant fraction of nonlocal exchange, plus additional nonlocal exchange contributions near nuclei. These functionals predict molecular thermochemistry and reaction barriers on average more accurately than their "parent" global hybrid.

Year:  2009        PMID: 20568852     DOI: 10.1063/1.3247288

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


  2 in total

1.  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

2.  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

  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.