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arXiv physics/0203012physics.comp-phphysics.chem-ph
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激发态投影算子虚时间谱演化(POITSE)方法的有效实现

Efficient implementation of the Projection Operator Imaginary Time Spectral Evolution (POITSE) method for excited states

Patrick Huang, Alexandra Viel, K. Birgitta Whaley

摘要:

我们描述和系统地分析了新的实施方案的投影算子虚时间谱演化(POITSE)方法的Monte Carlo评估的激发态能量。POITSE方法涉及虚时间中关联函数的计算。该函数的衰减包含关于激发能的信息,其可以通过光谱变换来提取。通过将分支过程中的蒙特卡罗传播,我们计算这些关联函数显着降低统计噪声。我们的方法允许稳定的评估小的能量差异的情况下,以前的POITSE实施受到这种噪声的限制。

英文摘要:

We describe and systematically analyze new implementations of the Projection Operator Imaginary Time Spectral Evolution (POITSE) method for the Monte Carlo evaluation of excited state energies. The POITSE method involves the computation of a correlation function in imaginary time. Decay of this function contains information about excitation energies, which can be extracted by a spectral transform. By incorporating branching processes in the Monte Carlo propagation, we compute these correlation functions with significantly reduced statistical noise. Our approach allows for the stable evaluation of small energy differences in situations where the previous POITSE implementation was limited by this noise.

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