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Time-dependent density functional theory based upon the fragment molecular orbital method.

Mahito Chiba1, Dmitri G Fedorov, Kazuo Kitaura

  • 1Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan. mahito-chiba@aist.go.jp

The Journal of Chemical Physics
|September 18, 2007
PubMed
Summary
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We developed a new computational method, Fragment Molecular Orbital-Time-Dependent Density Functional Theory (FMO2-TDDFT), for accurate and efficient calculation of molecular excited states. This approach significantly reduces computational cost while maintaining high accuracy for complex systems.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of molecular excited states is crucial for understanding photochemical processes.
  • Standard Time-Dependent Density Functional Theory (TDDFT) can be computationally expensive for large molecular systems.

Purpose of the Study:

  • To develop and validate a computationally efficient method for calculating excited states.
  • To combine the Fragment Molecular Orbital (FMO2) method with TDDFT (FMO2-TDDFT) for improved performance.

Main Methods:

  • The FMO2-TDDFT scheme divides the system into fragments, calculating electron density self-consistently.
  • TDDFT calculations are performed on a main fragment and its neighboring pairs.
  • The BLYP functional with long-range correction (LC-BLYP) and 6-31G(*) basis set were employed.

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Main Results:

  • FMO2-TDDFT accurately reproduced TDDFT excitation energies for solvated phenol and polyalanine, with typical errors within 0.1 eV.
  • The method provides automatic excitation energy decomposition analysis, detailing fragment contributions.
  • A large-scale calculation on the photoactive yellow protein showed excellent agreement with experimental values.

Conclusions:

  • FMO2-TDDFT offers a computationally efficient and accurate alternative to standard TDDFT for excited state calculations.
  • The method's ability to decompose excitation energies by fragment provides valuable insights into electronic structure.
  • This approach is suitable for studying large and complex molecular systems in photochemistry and spectroscopy.