Publications

A damped subspace splitting algorithm for constrained density functional theory.
Y. Su, H., X. Liu, G. Hu.
arXiv preprint arXiv:2608.05682, 2026.

Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II: CASSCF.
L. Grazioli, H., T. Nottoli, F. Lipparini, E. Cancès.
arXiv preprint arXiv:2604.13753, 2026.

Lower bound on the representation complexity of antisymmetric tensor product functions.
Y. Wang, H., X. Liu.
Science China Mathematics, 2026.

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Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part I: General framework, application to Hartree-Fock and DFT.
L. Grazioli, H., E. Cancès.
The Journal of Chemical Physics, 2026, 164(6): 064101.

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Constrained dynamics for searching saddle points on general Riemannian manifolds.
H., L. Grazioli.
arXiv preprint arXiv:2601.03931, 2026.

Sampling-based methods for multi-block optimization problems over transport polytopes.
H., M. Li, X. Liu, C. Meng.
Mathematics of Computation, 2025, 94(353): 1281-1322.

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The exactness of the $\ell_1$ penalty function for a class of mathematical programs with generalized complementarity constraints.
H., X. Liu.
Fundamental Research, 2024, 4(6): 1459-1464.

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Projected gradient descent algorithm for $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume.
H., J. Yin, X. Gao, X. Liu, H. Song.
Physical Review B, 2024, 109(22): 224108.

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The convergence properties of infeasible inexact proximal alternating linearized minimization.
H., X. Liu.
Science China Mathematics, 2023, 66(10): 2385-2410.

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A global optimization approach for multimarginal optimal transport problems with Coulomb cost.
H., H. Chen, X. Liu.
SIAM Journal on Scientific Computing, 2023, 45(3): A1214–A1238.

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Force-based gradient descent method for $\textit{ab initio}$ atomic structure relaxation.
H., X. Gao, Y. Zhao, X. Liu, H. Song.
Physical Review B, 2022, 106(10): 104101.

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