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We developed projection-based embedding with GW-Bethe-Salpeter equation (PbE-GW-BSE) methods for accurate quantum calculations. Careful active region selection and benchmarking ensure reliable results for complex molecular systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Accurate prediction of electronic excitations in large molecules is computationally demanding.
  • Many-body Green's functions theory, particularly GW-Bethe-Salpeter equation (GW-BSE), provides high accuracy but is resource-intensive.
  • Embedding methods are needed to reduce computational cost for complex systems.

Purpose of the Study:

  • To investigate the accuracy and efficiency of projection-based embedding (PbE) combined with GW-BSE for electronic excitation calculations.
  • To analyze the impact of active region definition, screening effects, and basis set truncation on calculation outcomes.
  • To establish guidelines for reliable application of PbE-GW-BSE to complex molecular systems.

Main Methods:

  • Utilized quantum-quantum and quantum-quantum-classical schemes within the GW approximation and Bethe-Salpeter equation.
  • Employed projection-based embedding (PbE) to define active and inactive subsystems.
  • Calculated near-gap electron-hole excitation energies for model systems: diketopyrrolopyrrole, prodan, and a benzene-TCNE dimer.

Main Results:

  • PbE-GW-BSE significantly reduces computation time and memory requirements.
  • Active region selection based on Mulliken population of the highest-occupied molecular orbital is crucial for accuracy.
  • Careful Kohn-Sham (KS) level benchmarking is necessary when using basis set truncation.

Conclusions:

  • PbE-GW-BSE is a computationally efficient approach for studying electronic excitations in large molecular systems.
  • Optimized active region definition and KS-level benchmarking are key for achieving high accuracy (within 0.1 eV).
  • This method makes calculations for larger, complex systems tractable, advancing computational chemistry research.