论文标题
KSSOLV 2.0：一个有效的MATLAB工具箱，用于用平面波集解决Kohn-Sham方程
KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
论文作者
论文摘要
KSSOLV（KOHN-SHAM求解器）是用于使用平面波基集的Kohn-Sham密度功能理论（DFT）计算的MATLAB工具箱。 KSSOLV 2.0保留了原始KSOLV软件的设计功能，以允许用户和开发人员轻松设置问题并执行基本状态计算以及原型和测试新算法。此外，它还包括新的功能，例如新的迭代对角线化算法，电子带结构的K点采样，几何优化和高级算法，用于使用局部，半局部和混合交换函数进行DFT计算。它可用于研究分子和固体的电子结构。我们通过一些用例描述了这项工作中的这些新功能。我们还展示了KSOLV在各种示例上的数值准确性和计算效率。
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.
