Author

Manuel V. Klockow

2 papers indexed here

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

#machine learning Preprint Oct 2026

Electron-Density-Informed Molecular Property Prediction Using Surrogate Functionals

Machine learning methods are increasingly used to predict chemical properties directly from the molecular structure to bypass the often prohibitive cost of quantum mechanical calculations. Recent work has shown that including the ground-state electron density as input to the machine learning model can improve accuracy...

M. V. Klockow, Simon Wagner, Roman Remme et al. · 0 citations

Preprint Sep 2026

Orbital-Free Surrogate Functionals Yield Transferable Interatomic Potentials and Electron Densities

Orbital-free density functional theory seeks to compute the energy of an electronic system directly from its electron density, avoiding one-electron wave functions and thereby offering a route to scalable electronic structure calculations. Machine-learned orbital-free density functionals have recently achieved promisin...

Simon Wagner, Marc K. Ickler, M. V. Klockow et al. · 2 citations