Literature DB >> 19045002

Hybrid functionals with local range separation.

Aliaksandr V Krukau1, Gustavo E Scuseria, John P Perdew, Andreas Savin.   

Abstract

Range-separated (screened) hybrid functionals provide a powerful strategy for incorporating nonlocal exact (Hartree-Fock-type) exchange into density functional theory. Existing implementations of range separation use a fixed system-independent screening parameter. Here, we propose a novel method that uses a position-dependent screening function. These locally range-separated hybrids add substantial flexibility for describing diverse electronic structures and satisfy a high-density scaling constraint better than the fixed screening approximation does.

Year:  2008        PMID: 19045002     DOI: 10.1063/1.2978377

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


  6 in total

1.  Advancing solid-state band gap predictions.

Authors:  Gustavo E Scuseria
Journal:  Proc Natl Acad Sci U S A       Date:  2021-08-31       Impact factor: 11.205

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.  The metal cation chelating capacity of astaxanthin. Does this have any influence on antiradical activity?

Authors:  Elizabeth Hernández-Marin; Andrés Barbosa; Ana Martínez
Journal:  Molecules       Date:  2012-01-20       Impact factor: 4.411

5.  Stability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study.

Authors:  Pooja Basera; Shikha Saini; Ekta Arora; Arunima Singh; Manish Kumar; Saswata Bhattacharya
Journal:  Sci Rep       Date:  2019-08-06       Impact factor: 4.379

6.  Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.

Authors:  Subrata Jana; Szymon Śmiga; Lucian A Constantin; Prasanjit Samal
Journal:  J Chem Theory Comput       Date:  2020-11-18       Impact factor: 6.006

  6 in total

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