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Author

Yinxuan Song

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Aug 2026

Multi-Reference Configuration Interaction Calculations with Large Active Spaces Based on Matrix Product States for Simulating X-ray Absorption Spectra.

X-ray absorption spectroscopy (XAS) is widely used as an element-specific probe of local electronic and geometric structures, yet its accurate simulation for correlated systems remains challenging because it requires the simultaneous treatment of large active spaces and dynamic electron correlation. In this work, we pr...

Guo-Yan Ge, Yinxuan Song, Yifan Cheng et al. · 0 citations
Sep 2026

Calculation of NMR Shieldings for Strongly Correlated Molecules Using the Density Matrix Renormalization Group Self-Consistent-Field Method with Large Active Spaces

Accurate prediction of nuclear magnetic resonance (NMR) shielding constants for strongly correlated systems remains challenging. In this context, we present a density matrix renormalization group self-consistent-field (DMRG-SCF) implementation for NMR shielding calculations with large active spaces. Within a gauge-in...

Jia-Ao Su, Wei Huang, Yinxuan Song et al. · 0 citations

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