ATAT{\@}WIEN2k: an interface for cluster expansion based on the linearized augmented planewave method

DOI10.1016/J.CPC.2010.01.003MaRDI QIDQ615166zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Monodeep Chakraborty, Jürgen Spitaler, Peter Puschnig, Claudia Ambrosch-Draxl

Publication date 5 January 2011

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

Full work available at URL https://doi.org/10.1016/j.cpc.2010.01.003

zbMATH Keywords

orderingcluster expansionalloyfirst-principlesdensity functional theory (DFT)disordered alloyformation energiesfull-potential \texttt{LAPW} software tool

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Statistical mechanics of solids (82D20)

Recommendations

• \texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions
• Electronic structure calculations of solids using the WIEN2k package for material sciences
• An implementation of the atoms in molecules theory to the FPLAPW method
• Quantifying uncertainties in first-principles alloy thermodynamics using cluster expansions
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions

Cites work

• Damped Electron Waves in Crystals

Cited in

(4)

• Quantifying uncertainties in first-principles alloy thermodynamics using cluster expansions
• Augmented space recursion code and application in simple binary metallic alloy
• An augmented space-based cluster coherent potential approximation: application to CuAu and NiAl alloys
• An implementation of the atoms in molecules theory to the FPLAPW method

Describes a project that uses

Uses Software

• ATAT
• WIEN2k

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