The adiabatic strictly-correlated-electrons functional : kernel and exact properties
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
Julkaistu sarjassa
Physical Chemistry Chemical PhysicsTekijät
Päivämäärä
2016Tekijänoikeudet
© 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.
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.
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RSC PublicationsISSN Hae Julkaisufoorumista
1463-9076Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/26141252
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