在量子蒙特卡罗模拟中计算力的方法
Methods for calculating forces within quantum Monte Carlo simulations
摘要：
介绍了变分和扩散量子蒙特卡罗（VMC和DMC）方法中的原子力计算。讨论了用“纯”概率分布计算DMC力的优点。提出了一种精确实用的计算力的方法，并对SiH分子进行了测试。力估计的统计进行了探讨，并发现在某些情况下违反中心极限定理。
英文摘要：
Atomic force calculations within the variational and diffusion quantum Monte Carlo (VMC and DMC) methods are described. The advantages of calculating DMC forces with the "pure" rather than the "mixed" probability distribution are discussed. An accurate and practical method for calculating forces using the pure distribution is presented and tested for the SiH molecule. The statistics of force estimators are explored and violations of the Central Limit Theorem are found in some cases.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
