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A Stochastic Cluster Expansion for Electronic Correlation in Large Systems.

Annabelle Canestraight1, Anthony J Dominic2, Andrés Montoya-Castillo2

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This summary is machine-generated.

A new stochastic cluster expansion method accurately calculates condensed-phase system energies. This approach avoids selecting active spaces, reducing computational cost for complex chemical processes.

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Area of Science:

  • Computational chemistry
  • Condensed-phase physics
  • Quantum many-body methods

Background:

  • Accurate many-body calculations for condensed-phase systems are computationally expensive.
  • Existing methods like full configuration interaction (FCI) and density matrix renormalization group (DMRG) scale exponentially with system size.
  • Downfolding and embedding methods require difficult pre-selection of correlated subspaces.

Purpose of the Study:

  • To develop a computationally efficient method for accurate many-body treatments of condensed-phase systems.
  • To overcome the limitations of active space selection in current embedding approaches.
  • To enable high-accuracy studies of chemical processes in condensed phase environments.

Main Methods:

  • Introduction of a stochastic cluster expansion framework.
  • Combining correlation from randomly sampled environment orbitals with an exactly treated subspace.
  • Systematic improvement of many-body calculations without *a priori* active space selection.

Main Results:

  • Efficient recovery of total correlation energy for large systems with near-DMRG accuracy.
  • Reproduction of total energies for nonreacting and reactive systems with drastically reduced computational cost.
  • Development of a quantitative diagnostic for molecule-solvent correlation.

Conclusions:

  • The stochastic cluster expansion framework offers a powerful and efficient approach for large-scale quantum many-body calculations.
  • This method eliminates the need for manual active space selection, simplifying calculations for complex systems.
  • Enables accurate and systematic studies of chemical phenomena in condensed phase environments.