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

DOI10.1016/J.CPC.2010.01.003zbMATH Open1205.82013DBLPjournals/cphysics/ChakrabortySPA10OpenAlexW2032499854WikidataQ60149475 ScholiaQ60149475MaRDI QIDQ615166FDOQ615166

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

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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)

Cites Work

• Damped Electron Waves in Crystals

Cited In (3)

• 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

Uses Software

• WIEN2k
• ATAT

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