73 citations · 73 across the 1 of their papers we have counts for
3 papers
Predicting electronic structures at any length scale with machine learning
Lenz Fiedler, Normand A. Modine, Steve Schmerler +5
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects…
Training-free hyperparameter optimization of neural networks for electronic structures in matter
Lenz Fiedler, Nils Hoffmann, Parvez Mohammed +6
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has…
Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks
J. Austin Ellis, Lenz Fiedler, Gabriel A. Popoola +5
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite elec…