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首页> 外文期刊>The Journal of Chemical Physics >Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
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Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

机译：半随机全组态相互作用量子蒙特卡罗：发展与应用

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摘要

We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and present stochastic efficiencies for a variety of both molecular and lattice systems. The algorithmic details of an efficient semi-stochastic implementation are presented, with particular consideration given to the effect that the adaptation has on parallel performance in FCIQMC. We further demonstrate the benefit for calculation of reduced density matrices in FCIQMC through replica sampling, where the semi-stochastic adaptation seems to have even larger efficiency gains. We then combine these ideas to produce explicitly correlated corrected FCIQMC energies for the beryllium dimer, for which stochastic errors on the order of wavenumber accuracy are achievable. (C) 2015 AIP Publishing LLC.
机译：我们扩展了最近对全配置相互作用量子蒙特卡洛（FCIQMC）的半随机适应。我们提出了一种无需确定波函数就可以产生确定性空间的替代方法，并且提供了多种分子和晶格系统的随机效率。给出了有效的半随机实现的算法细节，并特别考虑了适应对FCIQMC中并行性能的影响。我们进一步证明了通过复制采样在FCIQMC中计算降低密度的矩阵的好处，其中半随机自适应似乎具有更大的效率增益。然后，我们将这些思想结合起来，为铍二聚体产生明确相关的校正FCIQMC能量，对于这些能量，可以实现波数精度量级的随机误差。 （C）2015 AIP Publishing LLC。

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