科研

预印论文

• Y. Zhang, W. Gao and Y. Li, Parallel multi-coordinate descent methods for full configuration interaction. [PDF]
• H. Chen and Y. Li, On the continuity of Schur-Horn mapping. [PDF]
• W. Gao, Y. Li, S. Zhang, P. Jiang, X. Zhu and Y. Zhu, 变换域下矩阵稀疏计算.
• W. Xu, W. Shen, W. Li, W. Gao and Y. Li, Fast randomized algorithms for low-rank matrix approximations with applications in global comparative analysis of a class of data sets. [PDF]
• K. Wu, Y. Li, W. Wu, L. Lin, W. Hu and J. Yang, Hamiltonian transformation for band structure calculations. [PDF]
• Z. Yu and Y. Li, Analysis of error propagation in quantum computers. [PDF]

期刊论文

• Y. Chen and Y. Li, Interior eigensolver based on rational filter with composite rule, To Appear in SIAM J. Matrix Anal. Appl. (2025). [PDF]
• X. Li, H. Shen, W. Gao and Y. Li, Resource efficient boolean function solver on quantum computer, Quantum 8, 1500 (2024). [PDF]
• J. Bierman, Y. Li and J. Lu, Qubit count reduction by orbital optimization for variational quantum excited states solvers, J. Chem. Theory Comput., 20, 3131-3143 (2024). [PDF]
• W. Gao, Y. Li and H. Shen, Weighted trace-penalty minimization for full configuration interaction, SIAM J. Sci. Comput., 46(1), A179-A203 (2024). [PDF]
• Z. Wang, Z. Zhang, J. Lu and Y. Li, Coordinate descent full configuration interaction for excited states, J. Chem. Theory Comput., 19(21), 7731-7739 (2023). [PDF]
• Z. Chen, Y. Li and J. Lu, On the global convergence of randomized coordinate gradient descent for non-convex optimization, SIAM Opt., 33(2), 713-738 (2023). [PDF]
• J. Bierman, Y. Li and J. Lu, Improving the accuracy of variational quantum eigensolvers with fewer qubits using orbital optimization, J. Chem. Theory Comput., 19(3), 790-798 (2023). [PDF]
• W. Gao, Y. Li and B. Lu, Global convergence of triangularized orthogonalization-free method, Commun. Math. Sci., 21(1), 195-218 (2023). [PDF]
• W. Gao, Y. Li and B. Lu, Triangularized orthogonalization-free method for solving extreme eigenvalue problems, J. Sci. Comput., 93:63 (2022). [PDF]
• J. Bierman, Y. Li and J. Lu, Quantum orbital minimization method for excited states calculation on quantum computer, J. Chem. Theory Comput., 18(8), 4674-4689 (2022). [PDF]
• S. Jiao, Z. Zhang, K. Wu, L. Wan, H. Ma, J. Li, S. Chen, X. Qin, J. Liu, Z. Ding, J. Yang, Y. Li, W. Hu, L. Lin and C. Yang, KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set, Comput. Phys. Commun., 279, 108424 (2022). [PDF]
• J. Han, Y. Li, L. Lin, J. Lu, J. Zhang and L. Zhang, Universal approximation of symmetric and anti-symmetric functions, Commun. Math. Sci., 20(5), 1397-1408 (2022). [PDF]
• Y. Li, J. Poulson and L. Ying, Distributed-memory $\mathcal{H}$-matrix algebra I: Data distribution and matrix-vector multiplication, CSIAM Trans. Appl. Math., 2(3), 431-459 (2021). [PDF]
• Y. Li and H. Yang, Interior eigensolver for sparse Hermitian definite matrices based on Zolotarev's functions, Commun. Math. Sci., 19(4), 1113-1135 (2021). [PDF]
• C. Zhu, Z. Zhang, L. Zhong, C. Hsu, X. Xu, Y. Li, S. Zhao, S. Chen, J. Yu, S. Chen, M. Wu, P. Gao, S. Li, H. Chen, K. Liu and L. Zhang, Product-specific active site motifs of Cu for electrochemical CO₂ reduction, Chem 7, 1-15 (2021). [PDF]
• Y. Li, X. Cheng and J. Lu, Butterfly-Net: Optimal function representation based on convolutional neural networks, Commun. Comput. Phys., 28, 1838-1885 (2020). [PDF]
• Y. Li and J. Lu, Optimal orbital selection for full configuration interaction (OptOrbFCI): Pursuing the basis set limit under a budget, J. Chem. Theory Comput., 16, 10, 6207-6221 (2020). [PDF]
• Z. Chen, Y. Li and J. Lu, Tensor ring decomposition: Optimization landscape and one-loop convergence of alternating least squares, SIAM J. Matrix Anal. Appl., 41(3), 1416-1442 (2020). [PDF]
• H. Gu, G. Shi, H. Chen, S. Xie, Y. Li, H. Tong, C. Yang, C. Zhu, J. T. Mefford, H. Xia, W. Chueh, H. M. Chen and L. Zhang, Strong catalyst-support interactions in electrochemical oxygen evolution on Ni-Fe layered double hydroxide, ACS Energy Lett., 5, 3185-3194 (2020). [PDF]
• M. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. Elena, A. Garcia, V. Garcia-Suarez, L. Genovese, W. Huhn, G. Huhs, S. Kokott, A. Larsen, A. Lazzaro, I. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. Marques, J. Minar, S. Mohr, A. Mostofi, A. O'Cais, M. Payne, T. Ruh, D. Smith, J. Soler, D. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent and V. Yu, The CECAM electronic structure library and the modular software development paradigm, J. Chem. Phys., 153, 024117 (2020). [PDF] [Scilight] [Psi-k Highlight]
• V. Yu, C. Campos, W. Dawson, A. Garcia, V. Havu, B. Hourahine, W. Huhn, M. Jacquelin, W. Jia, M. Keceli, R. Laasner, Y. Li, L. Lin, J. Lu, J. Moussa, J. Roman, A. Vazquez-Mayagoitia, C. Yang and V. Blum, ELSI – An open infrastructure for electronic structure solvers, Comput. Phys. Commun., 256, 107459 (2020). [PDF]
• L. Li, Y. Li, J-G.Liu, Z. Liu and J. Lu, A stochastic version of Stein variational gradient descent for efficient sampling, Commun. Appl. Math. Comput. Sci., 15(1), 37-63 (2020). [PDF]
• Y. Li, J. Lu and A. Mao, Variational training of neural network approximations of solution maps for physical models, J. Comput. Phys., 409, 109338 (2020). [PDF]
• W. Hu, J. Liu, Y. Li, Z. Ding, C. Yang and J. Yang, Accelerating excitation energy computation in molecules and solids within linear response time-dependent density functional theory via interpolative separable density fitting decomposition, J. Chem. Theory Comput., 16, 964-973 (2020). [PDF]
• R. Wang, Y. Li, M. Mahoney and E. Darve, Block basis factorization for scalable kernel matrix evaluation, SIAM J. Matrix Anal. Appl., 40(4), 1497–1526 (2019). [PDF]
• Y. Li, J. Lu and Z. Wang, Coordinate-wise descent methods for leading eigenvalue problem, SIAM J. Sci. Comput., 41(4), A2681-A2716 (2019). [PDF]
• Z. Wang, Y. Li and J. Lu, Coordinate descent full configuration interaction, J. Chem. Theory Comput., 15(6), 3558-3569 (2019). [PDF]
• Y. Li and J. Lu, Bold diagrammatic Monte Carlo in the lense of stochastic iterative methods, Trans. Math. Appl., 3(1), 1–17 (2019). [PDF]
• Y. Li and L. Lin, Globally constructed adaptive local basis set for spectral projectors of second order differential operators, Multiscale Model. Simul., 17(1), 92–116 (2019). [PDF]
• R. Wang, Y. Li and E. Darve, On the numerical rank of radial basis function kernel in high dimension, SIAM J. Matrix Anal. Appl., 39(4), 1810-1835 (2018). [PDF]
• Y. Li, H. Yang and L. Ying, Multidimensional butterfly factorization, Appl. Comput. Harmon. Anal., 44(3), 737–758 (2018). [PDF]
• L. Zhang, L. Sun, Z. Guan, S. Lee, Y. Li, H. D. Deng, Y. Li, N. L. Ahlborg, M. Boloor, N. A. Melosh and W. C. Chueh, Quantifying and elucidating thermally-enhanced minority carrier diffusion length using radius-controlled rutile nanowires, Nano Lett., 17(9), 5264-5272 (2017). [PDF]
• Y. Li and L. Ying, Distributed-memory hierarchical interpolative factorization, Res. Math. Sci., 4:12, 1-23 (2017). Special Collection in Honor of Bjorn Engquist in the Occasion of His 70th Birthday. [PDF]
• Y. Li and H. Yang, Interpolative butterfly factorization, SIAM J. Sci. Comput., 39(2), A503-A531 (2017). [PDF]
• Y. Li, H. Yang, E. Martin, K. Ho and L. Ying, Butterfly factorization, Multiscale Model. Simul., 13:2, 714-732 (2015). [PDF]
• Y. Li, H. Yang and L. Ying, A multiscale butterfly algorithm for multidimensional Fourier integral operators, Multiscale Model. Simul., 13:2, 614-631 (2015). [PDF]

会议论文

• H. Shang, Y. Liu, Z. Wu, Z. Chen, J. Liu, M. Shao, Y. Li, B. Kan, H. Cui, X. Feng, Y. Zhang, D. G. Truhlar, H. An, X. He and J. Yang, Pushing the limit of quantum mechanical simulation to the Raman spectra of a biological system with 100 million atoms, SC 24, IEEE Press, Article 5, 1–12 (2024). [PDF] [ACM Gordon Bell Prize Finalists, CCF HPC China: The Best HPC Application of 2024]
• Z. Chen, Y. Li and X. Cheng, SpecNet2: Orthogonalization-free spectral embedding by neural networks, Proc. Mach. Learn. Res., 145 (2022). [PDF]
• Z. Xu, Y. Li and X. Cheng, Butterfly-Net2: Simplified butterfly-net and Fourier transform initialization, Proc. Mach. Learn. Res., 107:451-475 (2020). [PDF]
• Y. Ren, Z. Zhu, Y. Li, D. Kong, R. Hou, L. J. Grimm, J. R. Marks and J. Y. Lo, Mask embedding for realistic high-resolution medical image synthesis, Med. Image Comput. Comput. Assist. Interv. – MICCAI 2019, 422-430 (2019). [PDF]

技术报告

• G. Yang and Y. Li, ButterflyNet2D: Bridging classical methods and neural network methods in image processing (2022). [PDF]
• Y. Ren, Z. Zhu, Y. Li and J. Lo, Mask embedding in conditional GAN for guided synthesis of high resolution images (2019). [PDF]