[1] 插值可分密度拟合分解加速线性响应时变密度泛函理论计算分子和固体的激发能

Wei Hu, Jie Liu*, Yingzhou Li, Zijing Ding, Chao Yang, and Jinlong 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).

[2] 线性响应时变密度的两级迭代求解器

Jie Liu, Wei Hu, Jinlong Yang*, Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set, J. Chem. Phys. 154(6): 064101, (2021).

[3]加速自洽场迭代的椭圆预调节器

Wei Hu, Meiyue Shao, Andrea Cepellotti, Felipe H.da Jornada, Lin Lin, Kyle Thicke, Chao Yang*, Steven G. Louie,Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting, ICCS, 2018, 10861, 604-617. 

[4] 正交约束优化问题的交替梯度法

Yanmei Sun, Yakui Huang*, An alternate gradient method for optimization problems with orthogonality constraints,Numer. Algebra, Control. Optim.11(4): 665-676, (2021).

[5]G₀W₀中的低秩分解

MeiYue Shao, Lin Lin, Chao Yang*, Fang Liu, Felipe H. Da Jornada, Jack Deslippe & Steven G. Louie , Low rank approximation in G₀W₀ calculations,Sci. China Math.59:1593–1612 (2016)

[6]在GW近似下从头计算多电子自能的数值积分

Fang Liu*, Lin Lin, Derek Vigil-Fowler, et al. ，Numerical integration for ab initio many-electron self energy calculations within the GW approximation. J. Comput. Phys. 286: 1-13 (2015).

[7]电子排斥积分张量的超收缩格式的压缩

Jianfeng Lu*,Lexing Ying，Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost, J. Comput. Phys. 302: 329-335, (2015).

[8] 广义戴维森算法的网格独立性

C.T.Kelley*,J.Bernholc, et al. ,Mesh independence of the generalized Davidson algorithm, J. Comput. Phys. 409: 109322, (2020).

[9]正交约束优化问题的结构拟牛顿方法

Jiang Hu*, Bo Jiang, Lin Lin, Zaiwen Wen, and Ya-xiang Yuan,Structured quasi-Newton methods for optimization with orthogonality constraints, SIAM J. Sci. Comput. 41(4),(2019).

[10]使用间断伽辽金算法的量子模拟

Jarrod R McClean , Fabian M Faulstich, Qinyi Zhu, et al. Discontinuous Galerkin discretization for quantum simulation of chemistry, New. J.  Phys. 22, 093015, (2020).

[11]KohnSham平面波离散后的后处理

Cancès E, Dusson G, Maday Y, et al. A perturbation-method-based post-processing for the planewave discretization of Kohn–Sham models, J. Comput. Phys.307: 446-459, (2016).

[12]大规模特征空间计算中的迹最小化

Zaiwen Wen*, Chao Yang, Xin Liu ,Yin Zhang, Trace-penalty minimization for large-scale eigenspace computation, J. Sci. Comput., 66:1175-1203, (2016).

[13]精确Hessian自适应正则化自洽场迭代法用于电子结构计算

Zaiwen Wen, Andre Milzarek, Michael Ulbrich, Hongchao Zhang, Adaptive regularized self-consistent field iteration with exact Hessian for electronic structure calculation, SIAM J. Sci. Comput. 35(3), (2013).

[14]系综密度泛函理论的近端梯度法

Michael Ulbrich, Zaiwen Wen, Chao Yang, Dennis Klöckner, Zhaosong Lu, A proximal gradient method for ensemble density functional theory, SIAM J. Sci. Comput. 37(4),(2015).

[15]使用极点展开计算线性系统的电子结构

Anil Damle,Lin Lin,Lexing Ying,Pole Expansion for Solving a Type of Parametrized Linear Systems in Electronic Structure Calculations, SIAM J. Sci. Comput.36(6),(2013).

[16]自适应压缩极化率算子的分割表示

Dong An,Lin Lin,Ze Xu,Split representation of adaptively compressed polarizability operator, Res. Math. Sci. (2021) 8:51,(2021).

[17]张量压缩加速电子库伦排斥积分计算

Jianfeng Lu,Lexing Ying,Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost, J. Comput. Phys.302:329-335,(2015).

[18]使用投影嵌入理论求解KS-DFT

Lin Lin,Leonardo Zepeda-Núñez, Projection based embedding theory for solving Kohn-Sham density functional theory, Multiscale Model. Sim.17(4),(2019).

[19] p-n异质结纳米线的双向光电流

Danhao Wang, Xin Liu, Yang Kang, et al., Bidirectional photocurrent in p–n heterojunction nanowires,Nat. Electron. 4(9), 645-652, (2021).

[20] 利用边缘修饰的磷烯纳米带设计直接z型异质结用于光催化整体水分离

Yunzhi Gao, Cenfeng Fu, Wei Hu*, and Jinlong Yang*, Designing Direct Z-Scheme Heterojunctions Enabled by Edge-Modified Phosphorene Nanoribbons for Photocatalytic Overall Water Splitting, J Phys. Chem. Lett. 13: 1-11, (2021).

[21]电磁场方程谱离散化的数值模拟

Fubiao Lin, Numerical Simulation of the Spectral Discretization of Electromagnetic Field Equations, IWMECS 2018,Advances in Computer Science Research, volume 78,(2018).