Computational Physics

本报告深入探讨了在ABINIT软件中进行非对称Slab模型计算时面临的虚假偶极场问题，并详细解析了偶极修正与库仑截断技术的物理机制。通过构建完整的计算工作流与参数调优策略，本文旨在为研究人员提供一份确保表面体系模拟物理准确性的权威指南。

这篇博文旨在指导大家深入学习 Abinit 的自旋（Spin）教程。这部分内容对于研究磁性材料（如铁、钴、镍）或涉及重元素的自旋轨道耦合效应至关重要。我们将通过密度泛函理论（DFT）处理电子自旋的三种主要场景：铁磁性、反铁磁性以及自旋轨道耦合。

Understanding the role of symmetry in density functional theory calculations is crucial for accurate and efficient materials modelling. The chksymbreak parameter in ABINIT controls how the software handles k-point grid symmetry breaking, with profound implications for both ground-state and response function calculations. This article examines its effects across different calculation types and provides evidence-based guidance for optimal usage.

This article presents a series of sophisticated ABINIT input files demonstrating multi-dataset calculation techniques for aluminium systems, including k-point convergence studies, smearing temperature optimisation, and structural relaxation across diverse crystallographic configurations from bulk FCC to extended slab geometries.

This guide presents a series of ABINIT input file examples for silicon calculations, demonstrating various computational workflows including k-point convergence studies, structural optimisation, and band structure calculations. These examples illustrate the effective use of multi-dataset functionality to streamline complex computational tasks in density functional theory.