KSSOLV-GPU 2.0: A lightweight MATLAB toolbox for GPU-accelerated plane-wave hybrid functional and spin-polarized density functional theory calculations

KSSOLV (Kohn-Sham Solver) is a MATLAB (Matrix Laboratory) toolbox designed for solving the Kohn-Sham density functional theory (DFT) equations by using the plane-wave basis set. Leveraging the powerful capabilities of MATLAB’s parallel computing toolbox and an advanced, optimized calculation workflow, KSSOLV uniquely enables efficient graphics processing unit (GPU) acceleration, making the DFT calculations accessible on standard personal computing hardware. Here, KSSOLV-GPU 2.0, as the latest release, demonstrates substantial computational gains. In benchmarks, particularly involving calculations such as hybrid functionals and spin-polarized systems for complex band structure analysis, KSSOLV-GPU 2.0 achieves a speedup of more than an order of magnitude compared to conventional central processing unit (CPU)-based implementations. This significant acceleration marks a pivotal advancement in performing complex materials simulations, making KS-DFT increasingly accessible on personal computing platforms.