GPU accelrated DFT

• https://www.reddit.com/r/comp_chem/comments/14kfptk/opensource_gpu_accelerated_dft_packages/

JDFTx

GPU accelrated DFT code should know hybrid functional https://jdftx.org/Customization.html

QUICK

• https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c00169

INQ

INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory https://arxiv.org/abs/2106.03872

NWChem GPU

• Benchmarks performed with NWChem
• https://docs.it4i.cz/software/chemistry/nwchem/
• A GPU Support for Large Scale Quantum Chemistry Applications
• https://www.amd.com/en/developer/resources/infinity-hub/nwchem.html