Bruno Ploumhans

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

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 $E_\mathrm{xc}(\rho,\tau)$ that incorporate an explicit dependence on both the density $\rh...