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...
Publications
2 shownImproved grid‐based algorithm for Bader charge allocation
Abstract An improvement to the grid‐based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as ...
Frequent Co-Authors
Researcher Info
- h-index
- 2
- Publications
- 2
- Citations
- 11,172
- Institution
- Loughborough University
External Links
Impact Metrics
h-index
2
h-index: Number of publications with at least h citations each.