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Density functional perturbation theory of meta-generalized gradient approximations using algorithmic differentiation

Ploumhans, Bruno et al.
arXiv (All) · Papers
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computational-physicsmaterials-science
Density functional perturbation theory (DFPT) is an established framework for the computation of derivatives in plane-wave density functional theory. We present an implementation of DFPT for exchange-correlation (XC) functionals $E_\mathrm{xc}(ρ,τ)$ that incorporate an explicit dependence on both th
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