评估用于阻止功率计算的投影缀加波方法
Assessing the Projector Augmented-Wave Method for Stopping Power Calculations
浏览论文内容
中文总结 AI 辅助
本研究评估投影缀加波（PAW）方法用于阻止功率模拟的适用性，开发了适配的PAW数据集生成选择工作流，应用于面心立方铝的质子阻止研究，探究了数据集设计及晶体沟道效应对带电粒子输运的影响。
中文摘要 AI 辅助
采用含时密度泛函理论（TDDFT）研究带电粒子的阻止功率，计算资源与该第一性原理方法数值实现的近期进展使这类模拟成为可能。实际应用中，密度泛函理论（DFT）模拟广泛采用投影缀加波（PAW）方法近似全电子行为，但PAW近似对非绝热阻止模拟的影响尚未得到充分探究。本文评估PAW方法用于阻止功率模拟的适用性，开发了针对此类模拟生成与选择PAW数据集的工作流，实现了缀加半径与投影器构造的系统优化。将该方法应用于面心立方（FCC）铝中的质子阻止，展示了数据集设计对阻止预测的影响，并可探究晶体沟道效应对带电粒子输运的作用。
英文摘要
The stopping power of charged particles is investigated using time-dependent density functional theory (TDDFT). Such simulations are made possible by recent advances in computational resources and numerical implementations of this first-principles method. In practice, DFT simulations widely employ the projector augmented-wave (PAW) method to approximate all-electron behaviour, but the implications of the PAW approximation for non-adiabatic stopping simulations remain insufficiently explored. Here, the suitability of the PAW method for stopping power simulations is evaluated. A workflow for generating and selecting PAW datasets tailored to these simulations is developed, enabling systematic optimisation of augmentation radii and projector constructions. The approach is applied to proton stopping in FCC aluminium, demonstrating how dataset design influences stopping predictions, and enabling an investigation of crystal channelling effects on charged-particle transport.
