345 citations · 3.8k across the 135 of their papers we have counts for
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Cartesian tensor equivariant machine-learning force field for spin-dependent atomistic simulations
Junjie Wang, Yijie Zhu, Zhongwei Zhang +5
Magnetic materials exhibit an intricate coupling between atomic structure and spin degrees of freedom, posing a fundamental challenge for atomistic simulations across experimentall…
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…
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…
Sub-quadratic scaling real-space random-phase approximation correlation energy calculations for periodic systems with numerical atomic orbitals
Rong Shi, Peize Lin, Min-Ye Zhang +2
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach f…
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
Peize Lin, Xinguo Ren, Lixin He
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic…
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective
Chengqiang Lu, Qi Liu, Chao Wang +3
Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and subst…