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Author

Qiang Shi

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Oct 2026

Vibrationally inelastic scattering of NO from metal surfaces: A partial mean-field approach.

Vibrationally inelastic scattering of NO from metal surfaces probes electronically nonadiabatic molecule-surface dynamics. Experiments have reported multi-quantum relaxation and a work function dependence associated with transient charge transfer. In this work, we develop a partial mean-field approach for a Newns-Ander...

Zhi-Yan Liu, Heng-Yue Zhang, Qiang Shi · 0 citations
Sep 2026

Simulation of two-dimensional electronic and double-quantum coherence spectra of molecular polaritons.

We simulate two-dimensional electronic spectroscopy (2DES) and double-quantum coherence (DQC) signals for a dissipative Tavis-Cummings model using the third-order optical response function formalism. Cavity photon loss, excited state population relaxation, and fast dephasing are included through Lindblad terms, while s...

Yu-Long Ding, Shu-Ming Bai, Qiang Shi · 0 citations
Preprint Aug 2026

Beyond the Four-Decade DIIS Default:Auxiliary-Curvature Acceleration of Self-Consistent-Field Calculations

Direct inversion in the iterative subspace (DIIS), introduced in 1980, remains the practical default for accelerating Hartree-Fock and Kohn-Sham self-consistent-field (SCF) calculations. Many later methods improve robustness or iteration count, but the near-zero overhead of DIIS makes a broad reduction in total wall ti...

Peng Bao, Qiang Shi · 0 citations

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