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. Program summary Program title: Kohn-Sham Solver 2.0 (KSSOLV 2.0) CPC Library link to program files: https://doi .org /10 .17632 /pp8vgvfcv4 .1 Developer's repository link: https://bitbucket .org /berkeleylab /kssolv2 .0 /src /release/ Licensing provisions: BSD 3-clause Programming language:: MATLAB Nature of problem: KSSOLV2.0 is used to perform Kohn-Sham density functional theory based electronic structure calculations to study chemical and material properties of molecules and solids. The key problem to be solved is a constrained energy minimization problem, which can also be formulated as a nonlinear eigenvalue problem. Solution method: The KSSOLV 2.0 implements both the self-consistent field (SCF) iteration with a variety of acceleration strategies and a direct constrained minimization algorithms. It is written completely in MATLAB and uses MATLAB's object oriented programming features to make it easy to use and modify. (C) 2022 Published by Elsevier B.V.