CONQUEST
A large-scale DFT code supporting diagonalization and linear-scaling calculations, with adjustable precision and parallel execution.
Where it fits
Large atomistic systems where locality-based methods can make DFT practical.
Limits and practical considerations
Density-matrix truncation and basis settings must be converged; linear scaling is not equally advantageous for all electronic structures.
Licensing and access
Open source under the MIT licence.
Official documentation and project