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

DOI10.1016/J.CPC.2010.01.003zbMath1205.82013DBLPjournals/cphysics/ChakrabortySPA10OpenAlexW2032499854WikidataQ60149475 ScholiaQ60149475MaRDI QIDQ615166

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

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

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

Uses Software

• WIEN2k
• ATAT

Cites Work

• Damped Electron Waves in Crystals

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