Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation

He Li, Zun Wang, Nianlong Zou, +5

Nature Computational Science

Quantum ScienceEngineeringPhysicsNatural SciencesApplied Physics +5

General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian

Xiaoxun Gong, He Li, Nianlong Zou, +3

Nature Communications

Deep-learning electronic-structure calculation of magnetic superstructures

He Li, Zechen Tang, Xiaoxun Gong, +3

Nature Computational Science

Ubiquitous Topological States of Phonons in Solids: Silicon as a Model Material

Yizhou Liu, Nianlong Zou, Sibo Zhao, +3

Nano Letters

EngineeringTopological MaterialsTopological Quantum StateTopological PhysicsQuantum Materials +19

Deep-Learning Density Functional Perturbation Theory

He Li, Zechen Tang, Jingheng Fu, +5

Physical Review Letters

Basic formulation and first-principles implementation of nonlinear magneto-optical effects

Haowei Chen, Meng Ye, Nianlong Zou, +3

Physical review. B./Physical review. B

Basic FormulationEngineeringNonlinear OpticsFirst-principles CalculationMagnetic Resonance +19

Dimensional Crossover and Topological Phase Transition in Dirac Semimetal Na₃Bi Films

Huinan Xia, Li Yang, Min Cai, +7

ACS Nano

Universal materials model of deep-learning density functional theory Hamiltonian

Yuxiang Wang, Li Yang, Zechen Tang, +14

Science Bulletin

Realization of Coexisting Charge Density Wave and Quantum Spin/Anomalous Hall State in Monolayer NbTe₂

Kang Zhang, Nianlong Zou, Yanru Ren, +3

Advanced Functional Materials

Charge ExcitationsEngineeringTopological MaterialsSpin-charge ConversionOne-dimensional Magnetism +21

High-pressure synthesis of fully sp2-hybridized polymeric nitrogen layer in potassium supernitride

Minghong Sui, Shuang Liu, Peng Wang, +7

Science Bulletin

Materials EngineeringMaterials ScienceEngineeringPotassium SupernitrideChemistry +2