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Efficient density-functional theory integrations by locally augmented radial grids.

Jürgen Gräfenstein¹, Dieter Cremer

¹Department of Chemistry, Göteborg University, S-412 96 Göteborg, Sweden. jurgen.grafenstein@chem.gu.se

The Journal of Chemical Physics

|November 6, 2007

Summary

Standard integration grids struggle with weakly bound complexes. A new algorithm for locally augmented radial grids improves accuracy cost-efficiently, matching higher-point grids with fewer points.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Standard density-functional theory (DFT) integration grids exhibit insufficient radial resolution in the valence region.
This limitation impacts the accurate description of weakly bound complexes using meta-generalized gradient approximations (meta-GGAs).

Purpose of the Study:

To develop an algorithm for constructing locally augmented radial grids.
To enhance the accuracy of DFT calculations for weakly bound systems in a computationally efficient manner.

Main Methods:

Algorithm for locally augmented radial grids construction.
Application of the Van Voorhis-Scuseria (VS) exchange-correlation functional.
Testing on the Argon (Ar) dimer system.

Main Results:

Locally augmented radial grids significantly improve accuracy for weakly bound complexes.
A 100-point augmented grid achieved accuracy comparable to a 250-point standard grid for the Ar dimer.
Demonstrated cost-efficient accuracy enhancement.

Conclusions:

Locally augmented radial grids offer a viable solution to improve DFT accuracy for challenging systems.
This method provides significant computational time savings.
Potential applications in various fields requiring accurate electronic structure calculations.