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Quantifying Chemical Structure and Atomic Energies in Amorphous Silicon Networks
Noam Bernstein, Bishal Bhattarai, Gábor Csányi +3
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show ho…
Machine learning a general purpose interatomic potential for silicon
Albert P. Bartok, James Kermode, Noam Bernstein +1
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations…
Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics
Volker L. Deringer, Noam Bernstein, Albert P. Bartók +6
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structur…
Uncovering the mechanism of the impurity-selective Mott transition in paramagnetic VO
Frank Lechermann, Noam Bernstein, I. I. Mazin +1
While the phase diagrams of the one- and multi-orbital Hubbard model have been well studied, the physics of real Mott insulators is often much richer, material dependent, and poorl…