Crystal-structure Optimisation Exploiting the Similarity of Equations-of-state Across Exchange-correlation Functionals:∆ Vxc
作者： Adam J Jackson , Jonathan M Skelton , Christopher H Hendon , Keith T Butler , Aron Walsh
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摘要: Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy–volume curve, fitting an equation of …
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