Literature DB >> 26986493

The adiabatic strictly-correlated-electrons functional: kernel and exact properties.

Giovanna Lani1, Simone Di Marino2, Augusto Gerolin3, Robert van Leeuwen4, Paola Gori-Giorgi1.   

Abstract

We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional, relevant for time-dependent potentials and for kernels in linear response time-dependent density functional theory. Among the former, we focus on the compliance to constraints of exact many-body theories, such as the generalised translational invariance and the zero-force theorem. Within the latter, we derive an analytical expression for the adiabatic SCE Hartree exchange-correlation kernel in one dimensional systems, and we compute it numerically for a variety of model densities. We analyse the non-local features of this kernel, particularly the ones that are relevant in tackling problems where kernels derived from local or semi-local functionals are known to fail.

Year:  2016        PMID: 26986493     DOI: 10.1039/c6cp00339g

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  4 in total

1.  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

2.  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

3.  Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory.

Authors:  Juri Grossi; Derk P Kooi; Klaas J H Giesbertz; Michael Seidl; Aron J Cohen; Paula Mori-Sánchez; Paola Gori-Giorgi
Journal:  J Chem Theory Comput       Date:  2017-11-28       Impact factor: 6.006

4.  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

  4 in total

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