Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling
Diagrammatic Monte Carlo for electronic correlation in molecules: High-order many-body perturbation theory with low scaling
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DOI：
10.1103/physrevb.108.045115
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发表时间：
2022-03
影响因子：
3.7
通讯作者：
G. Bighin;Q. Ho;M. Lemeshko;T. Tscherbul
中科院分区：
文献类型：
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作者：
G. Bighin;Q. Ho;M. Lemeshko;T. Tscherbul
我们提出了一种分子相关能的低尺度图解蒙特卡罗方法。使用组合图论对多体 Hugenholtz 图进行编码，我们对 M{\o}ller-Plesset (MPn) 扰动级数进行采样，获得高达 n = 5 的准确相关能，并在基函数数量上进行二次缩放。我们的技术降低了分子多费米子相关问题的计算复杂性，为休根霍尔茨图描述的各种多体系统提供了低尺度、精确随机计算的可能性。
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 M{\o}ller-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.