What question did this study set out to answer?

This research aims to develop an efficient method for calculating total correlation energy in large condensed-phase systems without pre-selecting a correlated subspace.

April 18, 2026The Journal of Physical Chemistry Letters

A Stochastic Cluster Expansion for Electronic Correlation in Large Systems

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Authors

ACAnnabelle CanestraightUniversity of California System ADAnthony J. DominicUniversity of Colorado Boulder AMAndrés Montoya-Castillo

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Implication

This framework improves correlation energy calculations in large systems, suggesting new methods for chemical studies.

Key Points

This research aims to develop an efficient method for calculating total correlation energy in large condensed-phase systems without pre-selecting a correlated subspace.
Introduced a stochastic cluster expansion framework for correlation energy calculations
Combined correlation contributions from randomly sampled environment orbitals
Included an exactly treated subspace of interest
Evaluated total energies for both nonreacting and reactive systems
Provided quantitative diagnostics for molecule–solvent correlation
Achieved near-DMRG accuracy in recovering total correlation energy
Significantly reduced computational costs compared to traditional methods
Enabled systematic improvements in many-body calculations
Facilitated high-accuracy studies of chemical processes in condensed phases

Cite This Study

Canestraight et al. (2026) studied this question.

synapsesocial.com/papers/69e3209340886becb653faa8 https://doi.org/10.1021/acs.jpclett.6c00563

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A Stochastic Cluster Expansion for Electronic Correlation in Large Systems

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Cite This Study

A Stochastic Cluster Expansion for Electronic Correlation in Large Systems

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Implication

Key Points

Cite This Study

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