KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. We describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.KSSOLV（Kohn-Sham求解器，Kohn-Sham Solver）是一款基于MATLAB的工具包，用于开展平面波基组下的Kohn-Sham密度泛函理论（DFT）计算。KSSOLV 2.0保留了原版KSSOLV软件的设计特性，可帮助用户与开发者便捷搭建计算任务、完成基态计算，同时便于开展新算法的原型开发与测试。此外，该版本新增了多项功能：包括全新的迭代对角化算法、用于电子能带结构计算的k点采样（k-point sampling）、几何优化模块，以及面向局域、半局域与杂化交换关联泛函的DFT计算高级算法。该工具包可用于研究分子与固体的电子结构。本文通过若干应用案例详述了这些新增功能，并通过多组测试示例验证了KSSOLV的数值精度与计算效率。