### 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 V_{AB}. 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 Fe_{2}O_{3}, rutile TiO_{2}, and finally bismuth vanadate BiVO_{4}

Original language | English |
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Pages (from-to) | 10609-10623 |

Number of pages | 15 |

Journal | Physical Chemistry Chemical Physics |

Volume | 22 |

Issue number | 19 |

DOIs | |

Publication status | Published - May 21 2020 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry