Ultra-high precision determination of site energy differences using a Bayesian method
Ultra-high precision determination of site energy differences using a Bayesian method
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使用贝叶斯方法超高精度测定位点能量差异
DOI：
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发表时间：
2014
期刊：
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通讯作者：
J. Ellis
中科院分区：
文献类型：
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作者：
B. Lechner;P. R. Kole;H. Hedgeland;A. Jardine;W. Allison;B. Hinch;J. Ellis
吸附质势能面的精确实验数据是评价第一性原理计算结果的重要基准。在这里，我们提出了一种贝叶斯方法，分析氦自旋回波测量中的前向和后向跳跃率的差异，使我们能够以前所未有的精度确定两个站点之间的结合能差异。在模型体系Cu/Cu（111）上验证了该方法的有效性，发现fcc和hcp空位之间的能量差为（10.6±1.7）meV。
Accurate experimental data of adsorbate potential energy landscapes are crucial as benchmarks for the evaluation of first-principles calculations. Here, we present a Bayesian method, analyzing the difference in forward and backward hopping rate in helium spin-echo measurements, that allows us to determine the binding-energy difference between two sites with unprecedented accuracy. Demonstrating the power of the method on the model system cyclopentadienyl/Cu(111), we find an energy difference between fcc and hcp hollow sites of (10.6±1.7) meV.