PhysicsComputer ScienceChemistry

A fast and robust algorithm for Bader decomposition of charge density

G. Henkelman, Andri Arnaldsson, H. Jónsson

2006.6.1COMPUTATIONAL MATERIALS SCIENCE

DOI: 10.1016/j.commatsci.2005.04.010

Resumen de tlooto

The algorithm is robust and insensitive to the topology of molecular bonding and has been used to estimate the electrical activity of a cluster of boron atoms in a silicon crystal.

Resumen

El resumen no está disponible.

Formato de cita

HENKELMAN, G.; ARNALDSSON, Andri; JÓNSSON, H. A fast and robust algorithm for bader decomposition of charge density. COMPUTATIONAL MATERIALS SCIENCE, 2006, 36: 354–360.