EDMA: a computer program for topological analysis of discrete electron densities

0384219 - FZÚ 2013 RIV GB eng J - Journal Article
Palatinus, Lukáš - Prathapa, S.J. - van Smaalen, S.
EDMA: a computer program for topological analysis of discrete electron densities.
Journal of Applied Crystallography. Roč. 45, Part 3 (2012), 575-580. ISSN 0021-8898. E-ISSN 1600-5767
Institutional research plan: CEZ:AV0Z10100521
Keywords : discrete electron density * maximum entropy method * atoms in molecules
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.343, year: 2012

EDMA is a computer program for topological analysis of discrete electron densities according to Bader´s theory of atoms in molecules. It locates critical points of the electron density and calculates their principal curvatures. Furthermore, it partitions the electron density into atomic basins and integrates the volume and charge of these atomic basins. EDMA can also assign the type of the chemical element to atomic basins based on their integrated charges.
Permanent Link: http://hdl.handle.net/11104/0007245