Statistical error in simulations of Poisson processes: Example of diffusion in solids

被引：2
|
作者：
Nilsson, Johan O. [1 ]
Leetmaa, Mikael [2 ]
Vekilova, Olga Yu. [1 ]
Simak, Sergei I. [3 ]
Skorodumova, Natalia V. [1 ,2 ]
机构：
[1] KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden
[2] Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden
[3] Linkoping Univ, Dept Phys Chem & Biol IFM, S-58183 Linkoping, Sweden
来源：
PHYSICAL REVIEW B | 2016年 / 94卷 / 08期
基金：
瑞典研究理事会;
关键词：
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; INFREQUENT EVENTS; MOLECULAR-DYNAMICS; METALS;
D O I：
10.1103/PhysRevB.94.085206
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Simulations of diffusion in solids often produce poor statistics of diffusion events. We present an analytical expression for the statistical error in ion conductivity obtained in such simulations. The error expression is not restricted to any computational method in particular, but valid in the context of simulation of Poisson processes in general. This analytical error expression is verified numerically for the case of Gd-doped ceria by running a large number of kinetic Monte Carlo calculations.
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页数：7
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