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.
Main Authors
Format
Articles
Research article
Published
2016
Series
Subjects
Publication in research information system
Publisher
RSC Publications
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-201608093739Käytä tätä linkitykseen.
Review status
Peer reviewed
ISSN
1463-9076
DOI
https://doi.org/10.1039/C6CP00339G
Language
English
Published in
Physical Chemistry Chemical Physics
Citation
- Lani, G., Marino, S. D., Gerolin, A., van Leeuwen, R., & Gori-Giorgi, P. (2016). The adiabatic strictly-correlated-electrons functional : kernel and exact properties. Physical Chemistry Chemical Physics, 18(31), 21092-21101. https://doi.org/10.1039/C6CP00339G
Copyright© the Authors, 2016. This is an open access article licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. The journal is © the Owner Societies 2016.