量子蒙特卡罗方法中稳健的波函数优化方法
Robust wave function optimization procedures in quantum Monte Carlo methods
摘要：
能量方差优化算法在一个固定的合奏的配置在变分蒙特卡罗正式相同的问题拟合数据：我们重新审视它从统计最大似然的观点。我们发现的起源问题的收敛，在实践中经常遇到的，并提出了一种替代的程序优化的审判波函数在量子蒙特卡罗。我们通过优化氦三聚体的试验波函数成功地测试了这一建议。
英文摘要：
The energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical maximum-likelihood point of view. We detect the origin of the problem of convergence that is often encountered in practice and propose an alternative procedure for optimization of trial wave functions in quantum Monte Carlo. We successfully test this proposal by optimizing a trial wave function for the Helium trimer.
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