期刊
PHYSICAL REVIEW E
卷 105, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.105.045313
关键词
-
资金
- EPSRC Centre for Doctoral Training in Computational Methods for Materials Science [18J12653]
- HPCI System Research Project [EP/L015552/1]
- MEXT-KAKENHI [FA2386-20-1-4036]
- Air Force Office of Scientific Research [AFOSR-AOARD/FA2386-17-1-4049, MEXT-FLAGSHIP2020, hp170269, hp170220]
- Toyota Motor Corporation, I-O DATA Foundation [17H05478, 16KK0097]
- Royal Society for a University Research Fellowship
- [UF110161]
This study evaluates the performance of three methods on energy time series from three QMC methods and describes a hybrid analysis method to provide reliable error estimates, as well as determining the start point estimation method.
In quantum Monte Carlo (QMC) methods, energy estimators are calculated as (functions of) statistical averages of quantities sampled during a calculation. Associated statistical errors of these averages are often estimated. This error estimation is not straightforward and there are several choices of the error estimation methods. We evaluate the performance of three methods (the Straatsma method, an autoregressive model, and a blocking analysis based on von Neumann???s ratio test for randomness) for the energy time series given by three QMC methods [diffusion Monte Carlo, full configuration interaction Quantum Monte Carlo (FCIQMC), and coupled cluster Monte Carlo (CCMC)]. From these analyses, we describe a hybrid analysis method which provides reliable error estimates for a series of various lengths of FCIQMC and CCMC???s time series. Equally important is the estimation of the appropriate start point of the equilibrated phase. We establish that a simple mean squared error rule method as described by White [K. P. White, Jr., Simulation 69(6), 323 (1997)] can provide reasonable estimations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据