关于缺陷形成自由能计算准确性的评估
On assessing the accuracy of defect free energy computations
AI总结：
本文通过严格误差分析，研究了缺陷形成自由能的粗化方法，推导了热力学极限并给出了收敛速率，同时构建了计算成本更低的粗化能量序列。
摘要：
我们为缺陷形成自由能的粗化建立了严谨的误差分析。对于一维约束原子系统，我们建立了缺陷形成自由能的热力学极限，并明确获得了收敛速率。随后，我们构建了一序列具有相同收敛速率但显著降低计算成本的粗化能量。通过显式计算谐振子势能和数值模拟，我们展示了分析结果。
英文摘要：
We develop a rigorous error analysis for coarse-graining of defect-formation free energy. For a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defect-formation free energy and obtain explicitly the rate of convergence. We then construct a sequence of coarse-grained energies with the same rate but significantly reduced computational cost. We illustrate our analytical results through explicit computations for the case of harmonic potentials and through numerical simulations.
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。
