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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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An Integral-Direct Linear-Scaling Second-Order Møller-Plesset Approach.

Péter R Nagy¹, Gyula Samu¹, Mihály Kállay¹

¹MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics , P.O. Box 91, Budapest H-1521, Hungary.

Journal of Chemical Theory and Computation

|September 13, 2016

Summary

A new computational method enables accurate and efficient second-order Møller-Plesset (MP2) calculations for very large molecules. This approach significantly reduces computational cost and memory requirements for quantum chemistry simulations.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Accurate prediction of molecular properties is crucial in chemistry.
Second-order Møller-Plesset perturbation theory (MP2) offers a good balance between accuracy and cost.
Scaling limitations of traditional MP2 methods hinder application to large systems.

Purpose of the Study:

To develop a linear-scaling, local MP2 method for large molecules.
To enable efficient calculation of correlation energies and reaction energies.
To facilitate MP2 calculations on systems previously inaccessible due to computational cost.

Main Methods:

Integral-direct, iteration-free, local MP2 approach.
Fragmentation approximation with localized orbitals and multipole expansions.
Density fitting and natural auxiliary functions to reduce computational overhead.

Main Results:

Recovers 99.9% of canonical MP2 correlation energy.
Reproduces reaction energies with average error < 1 kJ/mol.
Enables MP2 calculations for molecules with over 2300 atoms on a single processor.

Conclusions:

The presented method offers a significant advancement in computational efficiency for MP2 calculations.
This approach extends the applicability of accurate electronic structure methods to larger and more complex molecular systems.
The method is also suitable for spin-scaled MP2 and double-hybrid density functional calculations.