Interacting Quantum Atoms Method for Crystalline Solids

Menéndez Crespo, Daniel; Wagner, Frank Richard; Francisco, Evelio; Pendás, Ángel Martín; Grin, Yuri; Kohout, Miroslav

doi:10.1021/acs.jpca.1c06574

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Interacting Quantum Atoms Method for Crystalline Solids

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Menéndez Crespo, Daniel
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wagner, Frank Richard
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin, Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kohout, Miroslav
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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引用

Menéndez Crespo, D., Wagner, F. R., Francisco, E., Pendás, Á. M., Grin, Y., & Kohout, M. (2021). Interacting Quantum Atoms Method for Crystalline Solids. The Journal of Physical Chemistry A, 125(40), 9011-9025. doi:10.1021/acs.jpca.1c06574.

引用: https://hdl.handle.net/21.11116/0000-0009-9EBD-1

要旨

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.