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

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

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 (1)

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

Uses Software

• WIEN2k
• ATAT

This page was built for publication: ATAT{\@}WIEN2k: an interface for cluster expansion based on the linearized augmented planewave method

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q615166)