Laddningsöverförsel vid gränsytor i mjuka material: en utmaning för icke-lokal täthetsfunktionalteori
Research Project, 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.
Participants
Per Hyldgaard (contact)
Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems
Funding
Swedish Research Council (VR)
Project ID: 2018-03964
Funding Chalmers participation during 2019–2022
Related Areas of Advance and Infrastructure
Nanoscience and Nanotechnology
Areas of Advance