Computational Chemistry

[5] S. Zheng, H. Yang, X. Zhang. On the convergence of orthogonalization-free conjugate gradient method for extreme eigenvalues of Hermitian matrices: a Riemannian optimization interpretation. Submitted. [pdf]

[4] Y. Li^, and H. Yang^*, Interior Eigensolver for Sparse Hermitian Definite Matrices Based on Zolotarevs Functions. Communication of Mathematical Sciences, 2021. [pdf] [doi]

[3] V. W-z Yu, F. Corsetti, A. García, W. P Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, Á. Vázquez-Mayagoitia, C. Yang, H. Yang, V. Blum*, ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers. Computer Physics Communications, Volume 222, January 2018, Pages 267-285. [pdf] [doi]

[2] J. Lu^, and H. Yang^*, A Cubic Scaling Algorithm to Calculate Excited States Based on Particle-Particle Random Phase Approximation.  Journal of Computational Physics, Volume 340, 1 July 2017, Pages 297-308. [pdf] [doi]

[1] J. Lu^, and H. Yang^*, Preconditioning Orbital Minimization Method for Planewave Discretization, SIAM Multiscale Modeling and Simulation, 2016. [pdf] [doi]

^: Equal contribution; *: Corresponding author.