Interacting Quantum Atoms Method for Crystalline Solids

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.

Automated summary

The implementation of the Interacting Quantum Atoms method for crystals provides a real space energy decomposition with physically meaningful energy components. The ChemInt package allows for computation of intra-atomic and inter-atomic energies as well as electron population measures for quantitative description of chemical bonds in crystals. The implementation has been tested and applied to various molecular and crystalline systems with different types of bonding.