论文标题
加速收敛到热力学极限，扭曲角度选择应用于多体扰动理论之外的方法
Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
论文作者
论文摘要
我们最近开发了一种使用低成本计算的方案，以找到一个单个扭角，其中夫妇群集将单个计算的能量加倍与扭曲平均的耦合群集匹配有限单位单元中的能量。我们使用启动器完整配置交互量子蒙特卡洛（$ i $ -FCIQMC）作为一个超出耦合群集的精确方法的示例，以表明此选定的扭曲角度方法在耦合群集以外的方法中具有可比的精度。此外，至少对于小型系统尺寸，我们表明也可以通过直接比较能量（在二阶moller-plesset理论的水平上）找到相同的扭曲角度，这表明朝向角度选择的途径，这需要对可以执行扭曲平均的现有代码进行最小的修改。
We recently developed a scheme to use low-cost calculations to find a single twist angle where the couple cluster doubles energy of a single calculation matches the twist-averaged coupled cluster doubles energy in a finite unit cell. We used initiator full configuration interaction quantum Monte Carlo ($i$-FCIQMC) as an example of an exact method beyond coupled cluster doubles theory to show that this selected twist angle approach had comparable accuracy in methods beyond coupled cluster. Further, at least for small system sizes, we show that the same twist angle can also be found by comparing the energy directly (at the level of second-order Moller-Plesset theory) suggesting a route toward twist angle selection which requires minimal modification to existing codes which can perform twist averaging.
