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Describing long-range charge-separation processes with subsystem density-functional theory.

Alisa Solovyeva1, Michele Pavanello2, Johannes Neugebauer1

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany.

The Journal of Chemical Physics
|May 3, 2014
PubMed
Summary
This summary is machine-generated.

Subsystem DFT accurately models long-range charge-transfer energetics in extended systems. This method correctly captures distance dependence and provides electronic couplings for rate calculations, overcoming common DFT limitations.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Describing long-range charge-transfer (CT) in extended systems is challenging for quantum chemical methods.
  • Standard time-dependent density functional theory (DFT) approximations often fail without specific adjustments.

Purpose of the Study:

  • To demonstrate the utility of subsystem DFT as a constrained DFT approach for modeling CT energetics.
  • To analyze the accuracy of subsystem DFT for distance dependence and long-range behavior in CT processes.
  • To investigate the calculation of electronic couplings for CT rate constants.

Main Methods:

  • Employed subsystem DFT as a constrained DFT variant.
  • Performed formal analysis of energy components within subsystem DFT for excitation energies.
  • Investigated convergence issues in charge-separated states and proposed solutions.
  • Outlined a method for approximate charge-transfer couplings.

Main Results:

  • Subsystem DFT accurately describes the energetics of long-range charge-separation processes.
  • The method correctly captures the distance dependence and long-range limit of CT energetics.
  • Electronic couplings for Marcus theory rate constants can be obtained.
  • Charge leaking in charge-separated states, linked to DFT delocalization error, can be mitigated.

Conclusions:

  • Subsystem DFT offers a cost-effective and accurate approach for studying long-range charge-transfer phenomena.
  • Addressing DFT's delocalization error is crucial for reliable charge-separated state calculations.
  • The method provides a pathway to compute essential parameters for reaction rate theories.