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）是一款用于执行平面波基组下的Kohn-Sham密度泛函理论（DFT）计算的MATLAB工具箱。KSSOLV 2.0保留了原始KSSOLV软件的设计特性，使用户和开发者能够轻松地设置问题并进行基态计算，同时原型设计和测试新的算法。此外，它还包含新的功能，如新的迭代对角化算法、电子能带结构的k点采样、几何优化以及用于执行局部、半局部和混合交换相关泛函的DFT计算的高级算法。该工具箱可用于研究分子和固体的电子结构。在本工作中，我们通过几个用例描述了这些新功能。我们还展示了KSSOLV在各种示例中的数值精度和计算效率。