An implementation of the atoms in molecules theory to the FPLAPW method

DOI10.1016/S0010-4655(01)00428-3zbMath1010.81518OpenAlexW2085483955MaRDI QIDQ1348048

V. Pereyra

Publication date: 15 May 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(01)00428-3

zbMATH Keywords

density functional theoryelectronic densityatomic propertiescrystal graphsatomic basinsbond pathselectronic density of crystals and surfacesfull-potential linearized augmented-plane wave methodinteratomic surfacestopology of the electronic charge density

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)

Uses Software

• Unnamed Item
• WIEN97
• wien-speedup

Cites Work

• A method to integrate an atom in a molecule without explicit representation of the interatomic surface
• Improving the efficiency of FP-LAPW calculations
• Unnamed Item

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