A grid-based Bader analysis algorithm without lattice bias
A computational method for partitioning a charge density grid into Bader volumes is presented which is efficient, robust, and scales linearly with the number of grid points. The partitioning algorithm follows the steepest ascent paths along the charge density gradient from grid point to grid point u...
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| Published in: | Journal of physics. Condensed matter Vol. 21; no. 8; p. 084204 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
England
25.02.2009
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| ISSN: | 0953-8984 |
| Online Access: | Get more information |
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