High Thermoelectric and Reversible p‑n‑p Conduction Type Switching Integrated in Dimetal Chalcogenide von Xiao, Chong, Qin, Xinming, Zhang, Jie, An, Ran, Xu, Jie, Li, Kun, Cao, Boxiao, Yang, Jinlong, Ye, Bangjiao, Xie, Yi

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Efficient implementation of analytical gradients for periodic hybrid functional calculations within fitted numerical atomic orbitals from NAO2GTO von Qin, Xinming, Shang, Honghui, Yang, Jinlong

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HONPAS: A linear scaling open-source solution for large system simulations von Qin, Xinming, Shang, Honghui, Xiang, Hongjun, Li, Zhenyu, Yang, Jinlong

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The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package von Qin, Xinming, Shang, Honghui, Xu, Lei, Hu, Wei, Yang, Jinlong, Li, Shigang, Zhang, Yunquan

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Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS von Luo, Zhaolong, Qin, Xinming, Wan, Lingyun, Hu, Wei, Yang, Jinlong

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Interpolative Separable Density Fitting for Accelerating Two-Electron Integrals: A Theoretical Perspective von Qin, Xinming, Hu, Wei, Yang, Jinlong

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Tunable Schottky and Ohmic contacts in graphene and tellurene van der Waals heterostructures von Qin, Xinming, Hu, Wei, Yang, Jinlong

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Machine Learning K‑Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals von Qin, Xinming, Li, Jielan, Hu, Wei, Yang, Jinlong

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Interpolative Separable Density Fitting Decomposition for Accelerating Hartree–Fock Exchange Calculations within Numerical Atomic Orbitals von Qin, Xinming, Liu, Jie, Hu, Wei, Yang, Jinlong

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Ionic liquid functionalized trapezoidal Zn-MOF nanosheets integrated with gold nanoparticles for photoelectrochemical immunosensing alpha-fetoprotein von Qin, Xinming, Pan, Yu, Zhang, Jiachang, Shen, Jingru, Li, Chunya

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Proposed Quantum Twisting Scanning Probe Microscope over Twisted Bilayer Graphene von Ke, Yifan, Wan, Lingyun, Qin, Xinming, Hu, Wei, Yang, Jinlong

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Low-Rank Approximations Accelerated Plane-Wave Hybrid Functional Calculations with k‑Point Sampling von Wu, Kai, Qin, Xinming, Hu, Wei, Yang, Jinlong

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Complex-Valued K‑Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled Ab Initio Molecular Dynamics Simulations within Pla... von Jiao, Shizhe, Li, Jielan, Qin, Xinming, Wan, Lingyun, Hu, Wei, Yang, Jinlong

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Designing Two-Dimensional Versatile Room-Temperature Ferromagnets via Assembling Large-Scale Magnetic Quantum Dots von Liu, Xiaofeng, Qin, Xinming, Li, Xiangyang, Ding, Zijing, Li, Xingxing, Hu, Wei, Yang, Jinlong

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Realizing Effective Cubic-Scaling Coulomb Hole Plus Screened Exchange Approximation in Periodic Systems via Interpolative Separable Density Fitting with a Plane-Wave Basis Set von Ma, Huanhuan, Wang, Lei, Wan, Lingyun, Li, Jielan, Qin, Xinming, Liu, Jie, Hu, Wei, Lin, Lin, Yang, Chao, Yang, Jinlong

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The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package von Shang, Honghui, Xu, Lei, Wu, Baodong, Qin, Xinming, Zhang, Yunquan, Yang, Jinlong

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KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set von Jiao, Shizhe, Zhang, Zhenlin, Wu, Kai, Wan, Lingyun, Ma, Huanhuan, Li, Jielan, Chen, Sheng, Qin, Xinming, Liu, Jie, Ding, Zijing, Yang, Jinlong, Li, Yingzhou, Hu, Wei, Lin, Lin, Yang, Chao

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High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight von Hu, Wei, Qin, Xinming, Jiang, Qingcai, Chen, Junshi, An, Hong, Jia, Weile, Li, Fang, Liu, Xin, Chen, Dexun, Liu, Fangfang, Zhao, Yuwen, Yang, Jinlong

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Extending the limit of LR-TDDFT on two different approaches: Numerical algorithms and new Sunway heterogeneous supercomputer von Jiang, Qingcai, Cao, Zhenwei, Cui, Xinhui, Wan, Lingyun, Qin, Xinming, Cao, Huanqi, An, Hong, Chen, Junshi, Liu, Jie, Hu, Wei, Yang, Jinlong

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Mixed magnetic edge states in graphene quantum dots von Li, Junyao, Liu, Xiaofeng, Wan, Lingyun, Qin, Xinming, Hu, Wei, Yang, Jinlong

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