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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Excited state calculations in Green's function formalism often rely on the diagonal approximation, limiting accuracy for large systems.
  • Stochastic methods in many-body perturbation theory offer potential but face challenges with system size.

Purpose of the Study:

  • To extend stochastic approaches for accurate excited state calculations in large quantum systems.
  • To overcome the limitations of the diagonal approximation for systems with a focus on a subset of states.
  • To develop a method applicable to complex systems relevant in materials science and chemistry.

Main Methods:

  • Developed a stochastic sampling technique by separating the system into a core subspace and an environment.
  • Applied the method to calculate hole injection energies into CO2 on an extended gold surface.
  • Investigated the compression of problem size achievable with stochastic sampling.

Main Results:

  • Demonstrated significant computational size reduction (up to 95%) in extended systems using stochastic sampling.
  • Successfully computed hole injection energies for a system with nearly 3000 electrons.
  • Validated the efficiency and applicability of the novel stochastic approach.

Conclusions:

  • The proposed stochastic method effectively reduces the computational burden for excited state calculations in large systems.
  • This work paves the way for self-consistent stochastic methods and Dyson orbital determination in complex, large-scale systems.
  • The findings have implications for accurate modeling of electronic properties in materials and molecular systems.