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This study introduces a robust implementation of constrained density functional theory (cDFT) with projector augmented wave (PAW) methods for charge transfer reactions. The approach accurately models challenging systems, overcoming self-interaction errors in standard DFT calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Constrained density functional theory (cDFT) combined with Marcus theory is effective for studying charge transfer reactions.
  • Standard DFT methods often struggle with self-interaction errors in these systems.

Purpose of the Study:

  • To present a general and robust implementation of cDFT within the projector augmented wave (PAW) framework.
  • To enable accurate calculations of charge transfer reactions, overcoming limitations of standard DFT.

Main Methods:

  • Developed a cDFT implementation using the PAW framework, supporting both LCAO and finite-difference (FD) real-space grid representations.
  • Enabled flexible boundary conditions for isolated molecules to periodic systems.
  • Extracted electronic coupling and reorganization energy for Marcus theory parametrization.

Main Results:

  • The cDFT-PAW implementation accurately models the dissociation of helium dimer cation, a case where standard DFT fails.
  • Achieved qualitatively and quantitatively accurate results for charge localization in a diamine cation, outperforming common DFT functionals.
  • Demonstrated accuracy comparable to self-interaction corrected DFT and high-level CCSD(T) at lower computational cost.

Conclusions:

  • The presented cDFT-PAW method offers a reliable and efficient tool for studying charge transfer reactions.
  • This implementation overcomes significant challenges posed by self-interaction errors in standard DFT.
  • The method provides accurate results for complex chemical systems at a reduced computational expense.