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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Time-Dependent Second-Order Green's Function Theory for Neutral Excitations.

Wenjie Dou1,2,3, Joonho Lee4, Jian Zhu1,3

  • 1Department of Chemistry, School of Science, Westlake University, Hangzhou, Zhejiang 310024, China.

Journal of Chemical Theory and Computation
|August 30, 2022
PubMed
Summary
This summary is machine-generated.

We introduce a new Green's function theory (GF2) for calculating molecular excited states. This GF2-BSE method accurately predicts excited states, outperforming TDHF and CIS, especially for charge-transfer excitations.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Calculating neutral excited states in molecules is crucial for understanding photochemical and photophysical processes.
  • Existing methods like Time-Dependent Hartree-Fock (TDHF) and Configuration Interaction with Singles (CIS) have limitations in accuracy, particularly for certain types of excitations.

Purpose of the Study:

  • To develop and present a novel time-dependent second-order Green's function theory (GF2) for accurate calculation of neutral excited states in molecules.
  • To evaluate the performance of the new GF2 theory against established computational methods.

Main Methods:

  • Derivation of the equation of motion for the lesser Green's function (GF) using the adiabatic approximation to the Kadanoff-Baym (KB) equation.
  • Application of the second-order Born approximation for the self-energy.
  • Recasting the time-dependent KB equation into a Bethe-Salpeter-like equation (GF2-BSE) in the linear response regime.
  • Approximation of the GF2-BSE kernel using the second-order Coulomb self-energy.

Main Results:

  • The developed GF2-BSE method demonstrates superior accuracy compared to TDHF and CIS for calculating neutral excited states.
  • GF2-BSE shows particular strength in describing charge-transfer excitations.
  • The accuracy of GF2-BSE is found to be comparable to CIS with perturbative doubles (CIS(D)) for most tested cases.

Conclusions:

  • The time-dependent second-order Green's function theory (GF2-BSE) offers a significant advancement in the accurate computation of molecular excited states.
  • GF2-BSE provides a more reliable and accurate alternative to existing methods, especially for challenging excitations like charge-transfer states.