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Updated: Oct 18, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Interacting Quantum Atoms Method for Crystalline Solids
Daniel Menéndez Crespo1, Frank Richard Wagner1, Evelio Francisco2
1Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden, Germany.
Abstract:
An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt enables one to compute intra-atomic and inter-atomic energies, as well as electron population measures used for quantitative description of chemical bonds in crystals. The implementation is tested and applied to characteristic molecular and crystalline systems with different types of bonding.
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