Literature DB >> 26605721

Energy Densities in the Strong-Interaction Limit of Density Functional Theory.

André Mirtschink1, Michael Seidl2, Paola Gori-Giorgi1.   

Abstract

We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small atoms and small model quantum dots (Hooke's atoms) are compared with available approximations defined in the same gauge. The idea of a local interpolation along the adiabatic connection is discussed, comparing the energy densities of the Kohn-Sham, the physical, and the strong-interacting systems. We also use our results to analyze the local version of the Lieb-Oxford bound, widely used in the construction of approximate exchange-correlation functionals.

Entities:  

Year:  2012        PMID: 26605721     DOI: 10.1021/ct3003892

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  5 in total

1.  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

2.  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

3.  Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection.

Authors:  Stefan Vuckovic; Paola Gori-Giorgi; Fabio Della Sala; Eduardo Fabiano
Journal:  J Phys Chem Lett       Date:  2018-05-29       Impact factor: 6.475

4.  Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes.

Authors:  Derk P Kooi; Paola Gori-Giorgi
Journal:  Theor Chem Acc       Date:  2018-11-03       Impact factor: 1.702

5.  Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average.

Authors:  Sara Giarrusso; Stefan Vuckovic; Paola Gori-Giorgi
Journal:  J Chem Theory Comput       Date:  2018-07-05       Impact factor: 6.006

  5 in total

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