Quantum Monte Carlo study of quantized muon in molecular systems,Physical Review B

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Quantum Monte Carlo study of quantized muon in molecular systems
Physical Review B ( IF 3.2 ) Pub Date : 2024-09-10 , DOI: 10.1103/physrevb.110.115118
Li Deng _{1,

2,

3} , Yue Yuan ₄ , Ziwen Pan ₄ , Liangwen Chen _{1,

2,

3,

5} , Lei Yang _{1,

2,

3,

5}

Affiliation

In muon spin relaxation/rotation/resonance

(μ SR)

technology, positive muons serve as local spin probes for detecting electron-muon or nucleus-muon spin interactions. Given that a muon's mass is approximately one-ninth that of a proton, its zero-point energy significantly influences

μ SR

experiments. The straightforward application of the Born-Oppenheimer approximation fails to adequately address the muon's behavior from an ab initio perspective. Despite previous efforts to correct for the quantum effects of the muon, existing approximations often fall short, yielding unsatisfactory results. This paper addresses these limitations by focusing on the many-body system of quantized muons in materials and directly solving the muon-included many-body equation using quantum Monte Carlo techniques. We further simulate the hyperfine couplings of the muon, demonstrating that this rigorous approach can produce accurate results and explicit error margins. This method proves beneficial for

μ SR

experiment analysis and holds potential for broader application in studying the quantum effects of heavy, positively charged particles in various materials.

中文翻译：

分子系统中量子化μ介子的量子蒙特卡罗研究

μ子自旋弛豫/旋转/共振

(μ SR)

技术中，正μ子用作局部自旋探针，用于检测电子-μ子或核-μ子自旋相互作用。鉴于μ子的质量约为质子的九分之一，其零点能量显着影响

μ SR

实验。玻恩-奥本海默近似的直接应用无法从头开始充分解决 μ 子的行为。尽管之前曾努力校正μ介子的量子效应，但现有的近似值常常达不到要求，产生的结果并不令人满意。本文通过关注材料中量子化 μ 子的多体系统并使用量子蒙特卡罗技术直接求解包含 μ 子的多体方程来解决这些局限性。我们进一步模拟了 μ 子的超精细耦合，证明这种严格的方法可以产生准确的结果和明确的误差范围。该方法被证明有益于