Bader analysis

Feature Requests item #2980518, was opened at 2010-04-01 12:23
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Category: Commands / Extensions
Group: v 1.0.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Bader analysis

Initial Comment:
Implementing Bader analysis from references below. Source code is also available for the standalone software which can be incorporated into Avogadro, authors of it would like the source code developed by community



  *  G. Henkelman, A. Arnaldsson, and H. Jónsson,  A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36, 254-360 (2006).

  * E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman An improved grid-based algorithm for Bader charge allocation, J. Comp. Chem. 28, 899-908 (2007).

  * W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009).

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