Latest Research and Reviews
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Research
| Open Access
General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian
Nature Communications 14, 2848 -
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs
Ir impurities in 
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian
High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
Uncovering magnetic interactions in moiré magnets
A deep-learning method for studying magnetic superstructures
Advancing the science of synthesis
Improving the efficiency of ab initio electronic-structure calculations by deep learning