Jump to main content
Jump to site search


Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

Author affiliations

Abstract

We describe a new computer implementation of electron transfer (ET) theory in extended systems treated by periodic density functional theory (DFT), including the calculation of the electronic coupling transition element VAB. In particular, the development opens up the full characterization of electron transfer in the solid state. The approach is valid for any single-determinant wavefunction with localized character representing the electronic structure of the system, from Hartree–Fock (HF) theory, to density functional theory (DFT), hybrid DFT theory, DFT+U theory, and constrained DFT (cDFT) theory. The implementation in CP2K reuses the high-performance functions of the code. The computational cost is equivalent to only one iteration of an HF calculation. We present test calculations for electron transfer in a number of systems, including a 1D-model of ferric oxide, hematite Fe2O3, rutile TiO2, and finally bismuth vanadate BiVO4.

Graphical abstract: Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

Back to tab navigation

Supplementary files

Publication details

The article was received on 17 Sep 2019, accepted on 24 Oct 2019 and first published on 25 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP05133C
Phys. Chem. Chem. Phys., 2019, Advance Article

  •   Request permissions

    Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

    P. K. Behara and M. Dupuis, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP05133C

Search articles by author

Spotlight

Advertisements