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Spatial Separation of Molecular Conformers and Clusters

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Regularized Second-Order Møller-Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule

Zhenling Wang^1,2, Tianyi Shi³, Weiliang Luo⁴

¹Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of Chemical Theory and Computation

|July 7, 2025

Summary

New regularized MP2 methods, kappa-MP2 and Brillouin-Wigner (BW-s2), show improved accuracy for large molecular interactions compared to standard MP2 theory. These methods offer more robust and reliable calculations for complex systems.

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Area of Science:

Computational chemistry
Quantum chemistry
Method development

Background:

Second-order Møller-Plesset (MP2) theory, while widely used, exhibits limited accuracy for large intermolecular interactions and lacks a lower energy bound.
Regularized MP2 methods offer potential improvements in accuracy and robustness without altering the fifth-order scaling.

Purpose of the Study:

To develop and implement a linear scaling algorithm for two regularized MP2 methods: kappa-MP2 and size-consistent second-order Brillouin-Wigner perturbation theory (BW-s2).
To assess the performance and accuracy of these regularized methods for large-scale molecular systems and intermolecular interactions.

Main Methods:

A linear scaling algorithm with shared and distributed memory parallel implementations was developed for kappa-MP2 and BW-s2.
The algorithm's accuracy was controlled by a single numerical threshold, and its time-to-solution was evaluated across various system sizes (up to 1800 atoms), thresholds, and processor counts (up to 2000 cores).
Performance was benchmarked against canonical implementations and coupled cluster data for intermolecular interaction datasets (IONPI19, L7, S12L, C60ISO).

Main Results:

The new implementation demonstrates effective linear scaling for kappa-MP2 and BW-s2.
BW-s2 shows an earlier crossover to favorable scaling compared to MP2 and kappa-MP2.
kappa-MP2 and BW-s2 significantly outperform MP2 for large intermolecular interactions, with comparable performance to MP2 for short-range amino acid interactions.

Conclusions:

The developed linear scaling algorithm provides an efficient and accurate means to evaluate kappa-MP2 and BW-s2.
Regularized MP2 methods like kappa-MP2 and BW-s2 represent significant advancements over standard MP2 for studying large molecular systems and intermolecular interactions.
These methods offer a more robust and accurate alternative for computational chemistry applications.