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Updated: Jan 16, 2026

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辅助场量子蒙特卡洛方法与高级度零试验波函数

Yuichiro Yoshida1, Luca Erhart1, Takuma Murokoshi1

  • 1Center for Quantum Information and Quantum Biology, The University of Osaka, 1-2 Machikaneyama, Toyonaka, Osaka 560-0043, Japan.

Journal of chemical theory and computation
|September 26, 2025
PubMed
概括

双占配置交互 (DOCI) 与无相辅助场量子蒙特卡罗 (ph-AFQMC) 结合,为准确的量子化学计算提供了具有成本效益的方法. 这种方法在捕捉静态和动态相关性方面表现出色,尽管它面临着强烈相关系系统的局限性.

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