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quant-ph2026
Quantum Mechanical Studies of Photodissociation Dynamics on Quantum Computers
Zikun Zhuang, Chengdong Yang, Yuchen Wang +2
Theoretical quantum dynamics calculations scale deeply with system size, rendering classical calculations intractable for complex systems. While quantum computing offers a natural…
physics.chem-ph2026
Monomeric machine learning potential for general covalent molecules: linear alkanes as an example
Xinze Li, Ruitao Ma, Chen Qu +2
Machine-learning potentials (MLPs) have become important tools for modern molecular simulations. However, developing models that simultaneously achieve high accuracy and high compu…
physics.chem-ph2026
Rigorous Quantum Thermodynamics from Entropic Path Integral Coarse-Graining
Jing Shen, Ziyan Ye, Ming-Zheng Du +5
Nuclear quantum effects (NQEs) remain a major challenge for molecular simulations, as rigorous treatment requires imaginary-time path-integral methods with heavy computational over…