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

TL;DR

KSSOLV 2.0 is an enhanced MATLAB toolbox that facilitates efficient Kohn-Sham DFT calculations with new algorithms, functionalities, and improved usability for molecules and solids.

Contribution

It introduces new iterative diagonalization, k-point sampling, and optimization algorithms, expanding the capabilities of the original KSSOLV for electronic structure calculations.

Findings

Demonstrates high numerical accuracy across examples

Shows improved computational efficiency

Supports diverse DFT functionals and materials

Abstract

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.