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Updated: May 17, 2025

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辅助场量子蒙特卡罗通过非直角配置交互的自精细化

Zoran Sukurma1, Martin Schlipf2, Georg Kresse1,2

  • 1University of Vienna, Faculty of Physics, Kolingasse 14-16, A-1090 Vienna, Austria.

Journal of chemical theory and computation
|April 28, 2025
PubMed
概括

本研究介绍了一种有效的算法,用于在辅助场量子蒙特卡洛 (AFQMC) 计算中选择斯莱特决定因素. 这种方法完善了试验波函数,大大减少了错误,并实现了对具有挑战性的系统的化学精度.

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