The influence of initial conditions on charge transfer dynamics

Hendrik Eshuis, Troy Van Voorhis

Research output: Contribution to journalArticleResearchpeer-review

12 Citations (Scopus)

Abstract

In this work we address the influence of the initial state on electron transfer dynamics by comparing two different ways of setting up the initial state, namely by taking an electron from the HOMO of a DFT ground state, or by using constrained DFT to self-consistently create the initial state. We solve the TDKS equations for the benzyl-pentafluorobenzene cation. The neutral molecule has a localised HOMO, which gives a natural partitioning in donor and acceptor group. We compare the electronic dynamics for varying angle between donor and acceptor and for varying basis set. We show that the methods lead to essentially equivalent results, but that the use of cDFT gives higher currents and a more consistent initial state with respect to variation of basis set and geometry.

Original languageEnglish
Pages (from-to)10293-10298
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number44
DOIs
StatePublished - 19 Nov 2009

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Discrete Fourier transforms
Charge transfer
charge transfer
Electrons
Ground state
high current
Cations
electron transfer
cations
Molecules
ground state
Geometry
geometry
electronics
molecules
electrons

Cite this

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The influence of initial conditions on charge transfer dynamics. / Eshuis, Hendrik; Van Voorhis, Troy.

In: Physical Chemistry Chemical Physics, Vol. 11, No. 44, 19.11.2009, p. 10293-10298.

Research output: Contribution to journalArticleResearchpeer-review

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