most citedAlgorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters

1 citations · 1 across the 1 of their papers we have counts for

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2 papers

cond-mat.mtrl-sci2026

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

Bruno Ploumhans, Niklas Frederik Schmitz, Michael F. Herbst

Density functional perturbation theory (DFPT) is an established framework for the computation of derivatives in plane-wave density functional theory (DFT). We present an implementa…

cond-mat.mtrl-sci2025★ 1 cited

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters

Niklas Frederik Schmitz, Bruno Ploumhans, Michael F. Herbst

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-funct…