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

DOI10.1016/S0010-4655(01)00428-3MaRDI QIDQ1348048zbMATH OpenOpenAlexFDO

Authors 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

atomic basinsatomic propertiesbond pathscrystal graphsdensity functional theoryelectronic densityelectronic density of crystals and surfacesfull-potential linearized augmented-plane wave methodinteratomic surfacestopology of the electronic charge density

Mathematics Subject Classification ID

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

Recommendations

• critic: a new program for the topological analysis of solid-state electron densities
• ATAT{\@}WIEN2k: an interface for cluster expansion based on the linearized augmented planewave method
• Electronic structure calculations of solids using the WIEN2k package for material sciences
• \texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions
• Parallelization of the FLAPW method

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
• International tables for crystallography. Brief teaching edition of Vol. A. Space-group symmetry

Cited in

(3)

• Atoms in molecules theory for exploring the crystal structure and bond nature of the \(\mathrm{MoS}_2\) bulk
• critic: a new program for the topological analysis of solid-state electron densities
• ATAT{\@}WIEN2k: an interface for cluster expansion based on the linearized augmented planewave method

Describes a project that uses

Uses Software

• Maple
• WIEN97
• wien-speedup

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