Issue 31, 2016

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

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.

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

Article information

Article type
Paper
Submitted
15 Jan 2016
Accepted
29 Feb 2016
First published
01 Mar 2016
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2016,18, 21092-21101

Author version available

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

G. Lani, S. Di Marino, A. Gerolin, R. van Leeuwen and P. Gori-Giorgi, Phys. Chem. Chem. Phys., 2016, 18, 21092 DOI: 10.1039/C6CP00339G

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