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Related Experiment Video

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Detection of Architectural Distortion in Prior Mammograms via Analysis of Oriented Patterns

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Published on: August 30, 2013

A grid-based Bader analysis algorithm without lattice bias.

W Tang¹, E Sanville, G Henkelman

¹Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712-0165, USA.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|August 6, 2011

Summary

This summary is machine-generated.

This study presents an efficient computational method for partitioning charge density grids into Bader volumes. The improved algorithm accurately represents off-lattice paths, enhancing analysis of large datasets from density functional theory calculations.

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Area of Science:

Computational Chemistry
Materials Science
Solid-State Physics

Background:

Accurate partitioning of charge density into Bader volumes is crucial for understanding electronic structure.
Existing methods can be computationally intensive and may exhibit grid-dependent artifacts.

Purpose of the Study:

To develop an efficient and robust computational method for Bader volume partitioning.
To improve the accuracy of Bader surface representation by addressing grid alignment issues.

Main Methods:

A steepest ascent path algorithm is employed to trace charge density gradients from grid points to maxima.
Off-lattice ascent paths are accurately represented with respect to grid points.
Grid points are assigned to charge density maxima, and paths terminate upon reaching assigned points.

Main Results:

The algorithm achieves linear scaling with the number of grid points, ensuring efficiency.
The improved method eliminates the tendency for Bader surfaces to align with grid directions.
The approach facilitates the analysis of large charge density grids generated from electronic structure calculations.

Conclusions:

The presented computational method offers an efficient, robust, and accurate approach to Bader volume partitioning.
This advancement supports the detailed analysis of electronic structure in materials through accurate Bader analysis.
The method is particularly well-suited for large-scale computations common in density functional theory.