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Density fitting for three-electron integrals in explicitly correlated electronic structure theory.

James C Womack¹, Frederick R Manby¹

¹Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.

The Journal of Chemical Physics

|February 12, 2015

Summary

This summary is machine-generated.

Density fitting efficiently approximates three-electron integrals in explicitly correlated wavefunctions. This method converges faster than traditional resolution-of-the-identity techniques, improving computational efficiency for molecular electronic structure calculations.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Explicitly correlated wavefunctions are crucial for accurate molecular modeling.
Evaluating three-electron integrals presents a significant computational bottleneck.
Traditional resolution-of-the-identity methods require large auxiliary basis sets.

Purpose of the Study:

To extend density fitting to approximate three-electron integrals.
To improve the efficiency of calculations involving explicitly correlated wavefunctions.
To compare density fitting with resolution-of-the-identity for three-electron integrals.

Main Methods:

Applied density fitting to three-electron integrals at the MP2-F12/3*A level.
Investigated the convergence of energy calculations with respect to auxiliary basis set size.
Compared the performance of density fitting against the traditional resolution-of-the-identity approach.

Main Results:

Density fitting successfully approximates three-electron integrals.
Energy convergence with auxiliary basis size is significantly faster with density fitting.
Density fitting offers a more efficient alternative to resolution-of-the-identity for these integrals.

Conclusions:

Density fitting is a viable and efficient method for treating three-electron integrals.
This advancement can accelerate quantum chemistry calculations using explicitly correlated wavefunctions.
The findings pave the way for more computationally tractable high-accuracy electronic structure studies.