完全自洽随机二阶格林函数方法的误差传播
Error propagation in the fully self-consistent stochastic second-order Green's function method
摘要：
我们提出了一个完全自洽的有限温度的二阶格林函数微扰理论（GF 2）的图形Monte Carlo框架内的实现。与随机GF 2的先前实现（{ \it J. Chem. Phys.}，{ \bf 151}，044144（2019）），当前的自洽随机GF 2不引入所得电子能量的系统偏差。相反，所介绍的实施占戴森方程的解决方案过程中出现的随机误差。我们提出了一个广泛的讨论，在一个自洽的过程中，导致穿着绿色的功能线的错误处理。我们测试我们的方法对一系列简单的分子的例子。
英文摘要：
We present an implementation of a fully self-consistent finite temperature second order Green's function perturbation theory (GF2) within the diagrammatic Monte Carlo framework. In contrast to the previous implementations of stochastic GF2 ({\it J. Chem. Phys.},{\bf 151}, 044144 (2019)), the current self-consistent stochastic GF2 does not introduce a systematic bias of the resulting electronic energies. Instead, the introduced implementation accounts for the stochastic errors appearing during the solution of the Dyson equation. We present an extensive discussion of the error handling necessary in a self-consistent procedure resulting in dressed Green's function lines. We test our method on a series of simple molecular examples.
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