Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2024
Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms
Peize Lin, Yuyang Ji, Lixin He +1
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid func…
physics.comp-ph2024
Towards Harmonization of SO(3)-Equivariance and Expressiveness: a Hybrid Deep Learning Framework for Electronic-Structure Hamiltonian Prediction
Shi Yin, Xinyang Pan, Xudong Zhu +4
Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without s…