Shell: A code for lattice dynamics and structure optimisation of ionic crystals

DOI10.1016/S0010-4655(98)00018-6zbMath0941.82001MaRDI QIDQ1299600

T. H. K. Barron, G. D. Barrera, W. C. Mackrodt, Monty B. Taylor, Neil L. Allan

Publication date: 13 August 2000

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

zbMATH Keywords

free energyShelloptimisationshell modelionic crystalslattice staticsquasiharmonic lattice dynamics

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Research exposition (monographs, survey articles) pertaining to statistical mechanics (82-02) Dynamic lattice systems (kinetic Ising, etc.) and systems on graphs in time-dependent statistical mechanics (82C20)

Related Items

Shell

Uses Software

• NAG
• nag
• NAPACK

Cites Work

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