Interacting Quantum Atoms Method for Crystalline Solids

[Image: see text] 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 int...

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Autores principales: Menéndez Crespo, Daniel, Wagner, Frank Richard, Francisco, Evelio, Martín Pendás, Ángel, Grin, Yuri, Kohout, Miroslav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8521528/
https://www.ncbi.nlm.nih.gov/pubmed/34596415
http://dx.doi.org/10.1021/acs.jpca.1c06574
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author Menéndez Crespo, Daniel
Wagner, Frank Richard
Francisco, Evelio
Martín Pendás, Ángel
Grin, Yuri
Kohout, Miroslav
author_facet Menéndez Crespo, Daniel
Wagner, Frank Richard
Francisco, Evelio
Martín Pendás, Ángel
Grin, Yuri
Kohout, Miroslav
author_sort Menéndez Crespo, Daniel
collection PubMed
description [Image: see text] 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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spelling pubmed-85215282021-10-19 Interacting Quantum Atoms Method for Crystalline Solids Menéndez Crespo, Daniel Wagner, Frank Richard Francisco, Evelio Martín Pendás, Ángel Grin, Yuri Kohout, Miroslav J Phys Chem A [Image: see text] 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. American Chemical Society 2021-10-01 2021-10-14 /pmc/articles/PMC8521528/ /pubmed/34596415 http://dx.doi.org/10.1021/acs.jpca.1c06574 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Menéndez Crespo, Daniel
Wagner, Frank Richard
Francisco, Evelio
Martín Pendás, Ángel
Grin, Yuri
Kohout, Miroslav
Interacting Quantum Atoms Method for Crystalline Solids
title Interacting Quantum Atoms Method for Crystalline Solids
title_full Interacting Quantum Atoms Method for Crystalline Solids
title_fullStr Interacting Quantum Atoms Method for Crystalline Solids
title_full_unstemmed Interacting Quantum Atoms Method for Crystalline Solids
title_short Interacting Quantum Atoms Method for Crystalline Solids
title_sort interacting quantum atoms method for crystalline solids
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8521528/
https://www.ncbi.nlm.nih.gov/pubmed/34596415
http://dx.doi.org/10.1021/acs.jpca.1c06574
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