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Multicomponent Cholesky Decomposition: Application to Nuclear-Electronic Orbital Theory.

Aodong Liu¹, Tianyuan Zhang¹, Sharon Hammes-Schiffer²

¹Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.

Journal of Chemical Theory and Computation

|September 12, 2023

Summary

This study introduces multicomponent Cholesky decomposition methods for nuclear-electronic orbital density functional theory, improving memory efficiency in quantum chemistry. Benchmark calculations demonstrate the accuracy and performance of these novel techniques.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Cholesky decomposition reduces memory for two-particle repulsion integrals in atomic orbital bases.
Multicomponent bases, like nuclear-electronic orbitals, present challenges due to asymmetric integrals.

Purpose of the Study:

Propose multicomponent Cholesky decomposition methods for nuclear-electronic orbital density functional theory.
Analyze errors in different Cholesky decomposition components.
Demonstrate accuracy and performance of proposed methods.

Main Methods:

Developed several multicomponent Cholesky decomposition techniques.
Performed benchmark calculations using water clusters.
Included a large-scale calculation with (H2O)27, treating 54 protons quantum mechanically.

Main Results:

Evaluated errors in various Cholesky decomposition components.
Provided energetic and complexity analyses.
Demonstrated the effectiveness of the proposed methods.

Conclusions:

The proposed multicomponent Cholesky decomposition methods are accurate and efficient for nuclear-electronic orbital density functional theory.
These methods address challenges posed by asymmetric integrals in multicomponent bases.
The study validates the approach through comprehensive benchmark calculations.