We propose an efficient, accurate method to integrate the basins of attraction of a smooth function defined on a general discrete grid and apply it to the Bader charge partitioning for the electron charge density. Starting with the evolution of trajectories in space following the gradient of charge density, we derive an expression for the fraction of space neighboring each grid point that flows to its neighbors. This serves as the basis to compute the fraction of each grid volume that belongs to a basin (Bader volume) and as a weight for the discrete integration of functions over the Bader volume. Compared with other grid-based algorithms, our approach is robust, more computationally efficient with linear computational effort, accurate, and has quadratic convergence. Moreover, it is straightforward to extend to nonuniform grids, such as from a mesh-refinement approach, and can be used to both identify basins of attraction of fixed points and integrate functions over the basins.
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14 February 2011
Research Article|
February 10 2011
Accurate and efficient algorithm for Bader charge integration
Min Yu;
Min Yu
1Department of Physics,
University of Illinois at Urbana-Champaign
, Urbana, Illinois 61801, USA
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Dallas R. Trinkle
Dallas R. Trinkle
a)
2Department of Materials Science and Engineering,
University of Illinois at Urbana-Champaign
, Urbana, Illinois 61801, USA
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a)
Electronic mail: dtrinkle@illinois.edu
J. Chem. Phys. 134, 064111 (2011)
Article history
Received:
October 23 2010
Accepted:
January 21 2011
Citation
Min Yu, Dallas R. Trinkle; Accurate and efficient algorithm for Bader charge integration. J. Chem. Phys. 14 February 2011; 134 (6): 064111. https://doi.org/10.1063/1.3553716
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