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. doi:10.1039/C6CP00339G
Published inPhysical Chemistry Chemical Physics
© 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.