基准无相辅助场量子蒙特卡洛方法用于小分子

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Updated: Jul 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Zoran Sukurma1,2, Martin Schlipf3, Moritz Humer1,2

  • 1Faculty of Physics and Center for Computational Materials Science, University of Vienna, Kolingasse 14-16, A-1090 Vienna, Austria.

Journal of chemical theory and computation
|July 20, 2023
PubMed
概括

我们开发了一种可扩展的量子蒙特卡洛方法,用于准确的分子能量计算. 这种无相辅助场量子蒙特卡罗 (ph-AFQMC) 方法可以实现许多系统的化学精度.

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

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