## Geometry Optimization with Machine Trained Topological Atoms

- François Zielinski, Peter I Maxwell, +5 authors Paul L A Popelier
- Scientific Reports
- 2017

- Published 2007 in Journal of Computational Chemistry
DOI:10.1002/jcc.20767

We present a novel algorithm to integrate property densities over the volume of a quantum topological atom. Atoms are grown outward, starting from a sphere centered on the nucleus, by means of a finite element meshing algorithm. Bond critical points and ring critical points require special treatment. The overall philosophy as well as intricate features of… (More)

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