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Updated: Jun 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Stochastic coupled cluster theory.

Alex J W Thom1

  • 1Department of Chemistry, Imperial College London, London, United Kingdom. alex.thom@imperial.ac.uk

Physical Review Letters
|January 15, 2011
PubMed
Summary
This summary is machine-generated.

We introduce a novel stochastic coupled cluster theory that uses discrete excitors to sample coupled cluster (CC) solutions. This method accurately calculates CC energies and can achieve arbitrary truncation levels for various molecules.

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Spatial Separation of Molecular Conformers and Clusters
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Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

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Last Updated: Jun 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled cluster (CC) theory is a powerful quantum chemical method for calculating molecular electronic structure.
  • Standard CC methods can be computationally demanding, especially for larger systems or higher accuracy.
  • Developing efficient and accurate CC approaches is crucial for advancing computational chemistry.

Purpose of the Study:

  • To introduce a new stochastic coupled cluster (CC) theory.
  • To represent excitation amplitudes as discrete excitors in a novel way.
  • To develop a method capable of sampling CC solutions and evaluating CC energies efficiently.

Main Methods:

  • Formulating coupled cluster equations as the dynamics of excitors in the space of excitation amplitudes.
  • Developing a set of simple rules to evolve excitor distributions.
  • Implementing the stochastic CC method for calculations.

Main Results:

  • Demonstrated that a distribution of discrete excitors can accurately sample CC solutions.
  • Showed that the stochastic CC method correctly evaluates CC energies.
  • Confirmed the method's ability to achieve arbitrary truncation levels in CC calculations.
  • Successfully applied the method to neon atom, nitrogen molecule, and water molecule.

Conclusions:

  • The stochastic coupled cluster theory provides an efficient alternative for obtaining CC solutions.
  • The method is not limited by specific truncation schemes and can recover both truncated and full CC results.
  • This approach offers a promising direction for accurate and scalable quantum chemical calculations.