论文标题
示意蒙特卡洛用于分子中电子相关性：高尺度的高阶多体扰动理论
Diagrammatic Monte Carlo for electronic correlation in molecules: high-order many-body perturbation theory with low scaling
论文作者
论文摘要
我们为分子相关能提供了低尺度的图表蒙特卡洛方法。使用组合图理论编码多体性雨根图图，我们采样了Møller-plesset（MPN）扰动序列，获得了最高n = 5的准确相关能，并具有二次缩放基础函数的数量。我们的技术降低了分子多屈光度相关问题的计算复杂性，从而为Hugenholtz图所描述的一系列广泛的多体系统开放了低规模，准确的随机计算的可能性。
We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the Møller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n = 5, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams.
