6533b81ffe1ef96bd127856f
RESEARCH PRODUCT
The adiabatic strictly-correlated-electrons functional : kernel and exact properties
Augusto GerolinPaola Gori-giorgiGiovanna LaniRobert Van LeeuwenSimone Di Marinosubject
Chemical Physics (physics.chem-ph)PhysicsStrongly Correlated Electrons (cond-mat.str-el)010304 chemical physicsta114FOS: Physical sciencesGeneral Physics and Astronomyformal probertiesElectronHartreeExpression (computer science)01 natural sciencesadiabatic strictly-correlated electronsCondensed Matter - Strongly Correlated ElectronskernelKernel (statistics)Physics - Chemical Physics0103 physical sciencesDensity functional theoryStatistical physicsPhysical and Theoretical ChemistryVariety (universal algebra)010306 general physicsAdiabatic processFocus (optics)description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-03-01 |