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

Behara, Pavan Kumar; Dupuis, Michel

doi:10.1039/c9cp05133c

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

Journal Article · Fri Oct 25 00:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp05133c· OSTI ID:1671796

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State Univ. of New York (SUNY), Buffalo, NY (United States); University at Buffalo SUNY
State Univ. of New York (SUNY), Buffalo, NY (United States)

In this paper, 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 Fe2O₃, rutile TiO₂, and finally bismuth vanadate BiVO₄.

View Accepted Manuscript (DOE)

Research Organization:: State Univ. of New York (SUNY), Buffalo, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019086

OSTI ID:: 1671796

Alternate ID(s):: OSTI ID: 1778230
OSTI ID: 1572576

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 19 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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