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Variational DFT minimization algorithms and implementations #2

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jtkrogel opened this issue Feb 3, 2022 · 0 comments

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jtkrogel commented Feb 3, 2022

At least one variational method exists to give exponential convergence for metals:

Direct minimization technique for metals in density functional theory
Christoph Freysoldt, Sixten Boeck, and Jörg Neugebauer
Phys. Rev. B 79, 241103(R)
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.241103

An implementation of this algorithm exists currently in JDFTx, which already has an interface to CASINO (Bsplines).

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