论文标题
完全自洽的随机二阶绿色功能方法中的错误传播方法
Error propagation in the fully self-consistent stochastic second-order Green's function method
论文作者
论文摘要
我们介绍了在示意图蒙特卡洛框架内实施完全自洽的有限温度二阶官方函数扰动理论（GF2）。与先前的随机GF2（{\ it J.Chem。Phys。}，{\ bf 151}，044144（2019））的实现相反，当前的自谐随机GF2不会引入产生的电子能源的系统偏见。取而代之的是，引入的实现是戴森方程解决方案期间出现的随机错误。我们对在自洽过程中必要的错误处理中进行了广泛的讨论，从而导致了绿色的功能线。我们在一系列简单的分子示例上测试我们的方法。
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.
