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How To Extract Quantitative Information on Electronic Transitions from the Density Functional Theory "Black Box"
1Department of Chemistry , Duke University , Durham , North Carolina 27708 , United States.
Journal of Chemical Theory and Computation
|July 18, 2019
Summary
This study provides fundamental rules for accurate Density Functional Theory (DFT) calculations of electronic couplings and excitation energies. These rules offer a reliable guide for predicting electronic transitions in molecular systems and materials.
Area of Science:
- Computational chemistry
- Quantum chemistry
- Materials science
Background:
- Electronic couplings and vertical excitation energies govern charge and energy transfer in diverse systems.
- Current Density Functional Theory (DFT) methods offer unpredictable accuracy for these critical parameters due to their semiempirical nature.
Purpose of the Study:
- To establish fundamental rules for accurate DFT computation of electronic couplings and vertical excitation energies.
- To identify reliable DFT approaches for calculating electronic couplings in molecular complexes and materials.
Main Methods:
- Development and application of a set of fundamental rules for DFT calculations.
- Evaluation of DFT approaches for predicting electronic couplings.
Main Results:
- Identification of key rules enabling accurate DFT computation of electronic couplings and vertical excitation energies.
- Prediction of efficient DFT methodologies for coupling calculations.
Conclusions:
- The established rules provide a user-friendly guide for reliable DFT descriptions of electronic transitions.
- This work enhances the predictability and accuracy of computational studies involving charge and energy transfer processes.