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

نویسندگان

  • Giovanna Lani
  • Simone Di Marino
  • Augusto Gerolin
  • Robert van Leeuwen
  • Paola Gori-Giorgi
چکیده

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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عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 18 31  شماره 

صفحات  -

تاریخ انتشار 2016