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Author

Hai-Bo Ma

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Preprint Aug 2026

An Ab initio Framework for Simulating Ultrafast Nonlinear Cavity Quantum Electrodynamics Spectra

In this letter we introduce a theoretical framework for the simulation of ultrafast transient absorption pump-probe spectra of molecular polaritons. We derive and implement the cavity quantum electrodynamics (QED) evolution equations of polaritonic states within the framework of the quasi-classical doorway-Window pprox...

Luis Vasquez, Ke-Wei Sun, Hai-Bo Ma et al. · 0 citations
Sep 2026

DMRG for Multi-Component Quantum Systems: A Symmetry-Aware and Unified Framework

A unified symmetry-aware density matrix renormalization group (DMRG) framework for multicomponent quantum chemistry is presented, allowing new models to be implemented through concise Python-level specifications while fully reusing the optimized computational backend.

Xin-Run Sun, Hai-Bo Ma · 0 citations
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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