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...

Descripción completa

Detalles Bibliográficos
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

Internet

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

Ejemplares similares