Atomic Decompositions of Periodic Electronic-Structure Simulations

Autor:	Zamok, Luna, Eriksen, Janus J.
Rok vydání:	2024
Předmět:	Physics - Chemical Physics Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
Popis:	We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear combinations of crystalline Gaussian-type orbitals and, as such, capable of exposing local features within periodic electronic structures in a more intuitive and robust manner than alternatives based on the spatial distribution of atomic basis functions alone. Early decomposed cohesive energies of both molecular polymers and different crystalline polymorphs demonstrate how the atomic properties yielded by our theory convincingly align with the expected charge polarization in these systems, also whenever partial charges and Madelung energies may lend themselves somewhat ambiguous to interpretation. Comment: 24+8 pages, 4 figures. SI as an ancillary file
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2407.10148 Zobrazit plný text záznamu View this record from Arxiv