Introduktion och användning av generaliserad Kohn-Sham van der Waals täthedsfunktional: Laddningsomfördelningar vid svag växelverkan
Forskningsprojekt, 2023 – 2026

I propose to address a challenge for moderndensity functional theory (DFT): understanding charge transferin concert with van der Waals (vdW) forces. To that end I proposeto develop generalized Kohn-Sham (gKS) versions of thevdW density functional (vdW-DF) method that treatscovalent and noncovalent interactions on the samefirst-principles footing. We shall buildon recent experience in defining a pair of fully screenedrange-separated hybrid vdW-DFs.With the vdW-DF-gKS designs, we will gain an elegant way ofnavigating DFT problems where standard exchange-correlation(XC) approximations fail to predict the correct extent ofelectron trapping (for example in oxides) and fail tomaintain a correct XC balance in the presence of complexcharge relocations (for example, occuring in some catalysis andcarbon-capture challenges). The charging strongly impacts thevdW forces that, in turn, help set the electron relocation. Wecan meet that challenge, while also setting the vdW-DF-gKS detailsfrom constraints that apply for the formally exact DFT, becausewe work entirely within an electron-gas foundation.We intend to implement first the vdW-DF-gKS framework andthen to implement the physics constraints on the vdW-DF-gKSdesigns successively. This will be done while validating progressfirst on simple problems, but soon movingto central challenges in catalysis and for selective captureof CO2 in porous structures.

Deltagare

Per Hyldgaard (kontakt)

Chalmers, Mikroteknologi och nanovetenskap, Elektronikmaterial

Finansiering

Vetenskapsrådet (VR)

Projekt-id: 2022-03277
Finansierar Chalmers deltagande under 2023–2026

Publikationer

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Senast uppdaterat

2022-12-29