Literature DB >> 19655837

How to tell when a model Kohn-Sham potential is not a functional derivative.

Alex P Gaiduk1, Viktor N Staroverov.   

Abstract

A model exchange-correlation potential constructed with Kohn-Sham orbitals should be a functional derivative of some density functional. Several necessary conditions for a functional derivative are discussed including: (i) minimization of the total-energy expression by the ground-state solution of the Kohn-Sham equations, (ii) path independence of the van Leeuwen-Baerends line integral, and (iii) net zero force and zero torque on the density. A number of existing model potentials are checked for these properties and it is found that most of the potentials tested are not functional derivatives. Physical properties obtained from potentials that have no parent functionals are ambiguous and, therefore, should be interpreted with caution.

Year:  2009        PMID: 19655837     DOI: 10.1063/1.3176515

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


  6 in total

1.  Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn-Sham potential.

Authors:  Egor Ospadov; Jianmin Tao; Viktor N Staroverov; John P Perdew
Journal:  Proc Natl Acad Sci U S A       Date:  2018-11-21       Impact factor: 11.205

2.  How close are the Slater and Becke-Roussel potentials in solids?

Authors:  Fabien Tran; Peter Blaha; Karlheinz Schwarz
Journal:  J Chem Theory Comput       Date:  2015-10-13       Impact factor: 6.006

3.  Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

Authors:  Fabien Tran; Peter Blaha
Journal:  J Phys Chem A       Date:  2017-04-19       Impact factor: 2.781

4.  Unveiling the Physics Behind Hybrid Functionals.

Authors:  Szymon Śmiga; Lucian A Constantin
Journal:  J Phys Chem A       Date:  2020-06-29       Impact factor: 2.781

5.  Application of two-component neural network for exchange-correlation functional interpolation.

Authors:  Alexander Ryabov; Iskander Akhatov; Petr Zhilyaev
Journal:  Sci Rep       Date:  2022-08-19       Impact factor: 4.996

6.  Assessment of SAPT(DFT) with meta-GGA functionals.

Authors:  Michał Hapka; Marcin Modrzejewski; Grzegorz Chałasiński; Małgorzata M Szczęśniak
Journal:  J Mol Model       Date:  2020-04-15       Impact factor: 1.810

  6 in total

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