The Hypernetted Chain Equations for Periodic Systems

Starting from the general inhomogeneous Fermi hypernetted chain equations, the equations for periodic systems are derived by simple Fourier transform. It is shown how the symmetry reduces the size of the involved quantities. First results for a one-dimensional (1D) model system are presented. The re...

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Detalles Bibliográficos
Autor principal: Panholzer, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5415589/
https://www.ncbi.nlm.nih.gov/pubmed/28529380
http://dx.doi.org/10.1007/s10909-017-1771-5
Descripción
Sumario:Starting from the general inhomogeneous Fermi hypernetted chain equations, the equations for periodic systems are derived by simple Fourier transform. It is shown how the symmetry reduces the size of the involved quantities. First results for a one-dimensional (1D) model system are presented. The results allow a reliable estimation of the numerical demand even for realistic 3D systems, such as solids. It is shown that treatment of this systems is feasible with moderate computational resources.

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