Charge transfer excitation energies from ground state density functional theory calculations

Mei, Yuncai; Yang, Weitao

doi:10.1063/1.5087883

Charge transfer excitation energies from ground state density functional theory calculations

Journal Article · Tue Apr 09 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5087883· OSTI ID:1566663

Mei, Yuncai ^[1]; ^[2]

Duke Univ., Durham, NC (United States)
Duke Univ., Durham, NC (United States); South China Normal Univ., Guangzhou (China)

Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in describing ground state problems. To extend to excited state problems, our group recently demonstrated an approach with good numerical results to calculate low-lying and Rydberg excitation energies of an N-electron system from a ground state KS or generalized KS calculations of an (N-1)-electron system via its orbital energies. In the present work, we explore further the same methodology to describe CT excitations. Numerical results from this work show that performance of conventional density functional approximations (DFAs) is not as good for CT excitations as for other excitations due to the delocalization error. Applying localized orbital scaling correction (LOSC) to conventional DFAs, a recently developed method in our group to effectively reduce the delocalization error, can improve the results. Overall, the performance of this methodology is better than time dependent DFT (TDDFT) with conventional DFAs. In addition, it shows that results from LOSC-DFAs in this method reach similar accuracy to other methods, such as ΔSCF, G₀W₀ with Bethe-Salpeter equations, particle-particle random phase approximation, and even high-level wavefunction methods like CC2. Our analysis shows that the correct 1/R trend for CT excitation can be captured from LOSC-DFA calculations, stressing that the application of DFAs with the minimal delocalization error is essential within this methodology. This work provides an efficient way to calculate CT excitation energies from ground state DFT.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012575

OSTI ID:: 1566663

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 150; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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