Laddningsöverförsel vid gränsytor i mjuka material: en utmaning för icke-lokal täthetsfunktionalteori

Forskningsprojekt, 2019 – 2022

I propose to address a challenge for modern density functional theory (DFT): understanding charge transfer at soft-matter interfaces. To that end I propose to develop an orbital-based version, termed vdW-DF-otrsh, of the van der Waals density functional (vdW-DF) method for treating covalent and noncovalent interactions on the same footing in first-principle DFT. The vdW-DF-otrsh builds on our understanding of the electron pair correlations and extends the formulation of our recent, highly successful, vdW-DF-cx version. It uses (1) range separation of the Coulomb interaction to ameliorate the effects of residual self-interaction errors in the vdW-DF-cx treatment of charged excitations and (2) first-principle calculations of the dielectric constant to consistently balance the contributions from long- and short-ranged exchange. Finally, I intend to develop and implement an approach to assert an optimum average value of the extent of Fock-exchange mixing in vdW-DF-otrsh, using a coupling-constant scaling analysis of the vdW-DF-cx design.The launching of the vdW-DF-otrsh is important as it promises to serve as a general-purpose materials theory tool. It is designed to provide a cost-effective approach to compute substrate effects on charged and neutral excitations, for example, in organics photovoltaics, for novel catalysts, and in biomolecular problems.