Literature DB >> 15740361

Real-space post-Hartree-Fock correlation models.

Axel D Becke1.   

Abstract

Real-space models of nondynamical correlation between electrons of opposite spin and of parallel spin in multicenter (molecular) systems are discussed. These models are designed to be partnered with Hartree-Fock or exact Kohn-Sham exchange. Thus the numerous and well-known problems of local density-functional exchange-correlation approximations, especially in stretched odd-electron systems, are circumvented.

Year:  2005        PMID: 15740361     DOI: 10.1063/1.1844493

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


  9 in total

1.  Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation.

Authors:  Emil Proynov; Fenglai Liu; Yihan Shao; Jing Kong
Journal:  J Chem Phys       Date:  2012-01-21       Impact factor: 3.488

2.  Modified Becke'05 method of nondynamic correlation in density functional theory with self-consistent implementation.

Authors:  Emil Proynov; Fenglai Liu; Jing Kong
Journal:  Chem Phys Lett       Date:  2012-01-05       Impact factor: 2.328

3.  Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method.

Authors:  Emil Proynov; Yihan Shao; Jing Kong
Journal:  Chem Phys Lett       Date:  2010-06-25       Impact factor: 2.328

4.  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

5.  Analytical representation of the Becke-Roussel exchange functional.

Authors:  Emil Proynov; Zhenting Gan; Jing Kong
Journal:  Chem Phys Lett       Date:  2008-03-31       Impact factor: 2.328

6.  Describing strong correlation with fractional-spin correction in density functional theory.

Authors:  Neil Qiang Su; Chen Li; Weitao Yang
Journal:  Proc Natl Acad Sci U S A       Date:  2018-09-10       Impact factor: 11.205

7.  Comparison of the performance of exact-exchange-based density functional methods.

Authors:  Fenglai Liu; Emil Proynov; Jian-Guo Yu; Thomas R Furlani; Jing Kong
Journal:  J Chem Phys       Date:  2012-09-21       Impact factor: 3.488

Review 8.  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

9.  Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy.

Authors:  Stefan Vuckovic; Paola Gori-Giorgi
Journal:  J Phys Chem Lett       Date:  2017-06-09       Impact factor: 6.475

  9 in total

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