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Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations.

Dimitri N Laikov¹

¹Chemistry Department, Moscow State University, 119991 Moscow, Russia.

The Journal of Chemical Physics

|September 23, 2020

Summary

A new method optimizes atomic density-fitting basis functions for accurate and stable calculations. This approach improves the modeling of electron interactions across all elements, enhancing computational chemistry.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Accurate electronic structure calculations are crucial in chemistry.
Density-fitting approximations are widely used to reduce computational cost.
Optimizing auxiliary basis sets is key for the efficiency of density-fitting methods.

Purpose of the Study:

To develop a general procedure for optimizing atomic density-fitting basis functions.
To balance accuracy and numerical stability in these basis sets.
To create optimized auxiliary basis sets for all 102 elements.

Main Methods:

A general optimization procedure for atomic density-fitting basis functions.
Assigning weights to product densities based on their contribution to exchange and correlation energy.
Minimizing a weighted error measure.
Using scalar-relativistic approximation for calculations.

Main Results:

Optimized generally contracted Gaussian auxiliary basis sets were generated.
These basis sets match existing wavefunction basis sets.
The procedure was applied to all 102 elements.

Conclusions:

The developed procedure provides accurate and numerically stable density-fitting basis functions.
The optimized basis sets are suitable for a wide range of elements.
This work advances computational efficiency in quantum chemistry calculations.