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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Correlation Energy Extrapolation by Many-Body Expansion.

Jeffery S Boschen¹, Daniel Theis¹, Klaus Ruedenberg¹

¹Department of Chemistry and Ames Laboratory (USDOE), Iowa State University , Ames, Iowa 50011, United States.

The Journal of Physical Chemistry. A

|January 10, 2017

Summary

This summary is machine-generated.

A new method, correlation energy extrapolation by many-body expansion (CEEMBE), approximates computationally expensive full configuration interaction (CI) calculations. CEEMBE achieves high accuracy for molecular energies with significantly reduced computational cost.

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Area of Science:

Computational chemistry
Quantum chemistry
Theoretical chemistry

Background:

Accurate molecular energy calculations require accounting for electron correlation.
Full configuration interaction (CI) provides high accuracy but is computationally prohibitive for most systems.

Purpose of the Study:

To develop a computationally efficient method to approximate configuration interaction (CI) calculations.
To reduce the computational expense and memory requirements of high-accuracy electronic structure calculations.

Main Methods:

Introduced a novel methodology: correlation energy extrapolation by many-body expansion (CEEMBE).
CEEMBE combines a many-body expansion (MBE) approximation of CI energy with extrapolated corrections from subset CI calculations.
The extrapolation technique is inspired by correlation energy extrapolation by intrinsic scaling.

Main Results:

Benchmark calculations on diatomic fluorine and ozone were performed.
The CEEMBE method consistently achieved agreement with full CI calculations within a few mhartree.
Often, agreement with full CI was within approximately 1 millihartree, with substantially lower computational resource demands.

Conclusions:

CEEMBE offers a practical and accurate approach to approximate CI calculations.
The method significantly reduces computational cost and memory requirements for accurate molecular energy computations.
This advancement makes high-accuracy correlated electronic structure calculations more accessible for larger chemical systems.