Nature

Bridging deep learning force fields and electronic structures with a physics-informed approach

This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material ...
Phys.org

Strong nuclear force calculations explain multiscale phenomena in atomic nuclei

Atomic nuclei exhibit multiple energy scales simultaneously—ranging from hundreds down to fractions of a megaelectronvolt. A new study demonstrates that these drastically different scales can be ...
Nature

Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations

Kohn–Sham density functional theory (KS-DFT) is a powerful method to obtain key materials’ properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its ...
Phys.org

Advanced graphics processing units lead to unprecedented speed for electronic structure calculations

A recent collaboration among researchers from HUN-REN Wigner Research Center for Physics in Hungary and the Department of Energy's Pacific Northwest National Laboratory, along with industry ...