Abstract

We review the materials science applications of the nested sampling (NS) method, which was originally conceived for calculating the evidence in Bayesian inference. We describe how NS can be adapted to sample the potential energy surface (PES) of atomistic systems, providing a straightforward approximation for the partition function and allowing the evaluation of thermodynamic variables at arbitrary temperatures. After an overview of the basic method, we describe a number of extensions, including using variable cells for constant pressure sampling, the semi-grand-canonical approach for multicomponent systems, parallelizing the algorithm, and visualizing the results. We cover the range of materials applications of NS from the past decade, from exploring the PES of Lennard–Jones clusters to that of multicomponent condensed phase systems. We highlight examples how the information gained via NS promotes the understanding of materials properties through a novel way of visualizing the PES, identifying thermodynamically relevant basins, and calculating the entire pressure–temperature(–composition) phase diagram.

Graphic abstract

中文翻译：

---

材料的嵌套采样

摘要

我们回顾了嵌套采样 (NS) 方法的材料科学应用，该方法最初是为了计算贝叶斯推理中的证据而设计的。我们描述了 NS 如何适用于对原子系统的势能面 (PES) 进行采样，为分配函数提供直接近似，并允许在任意温度下评估热力学变量。在概述了基本方法之后，我们描述了一些扩展，包括使用可变单元进行恒压采样、多分量系统的半正则方法、并行化算法和可视化结果。我们涵盖了过去十年 NS 的材料应用范围，从探索 Lennard-Jones 簇的 PES 到多组分凝聚相系统的 PES。

图形摘要