Pseudopotential-based density functional theory software whose strength lies in its use of atomic-like strictly-localised basis sets: the use of a "good first approximation" to the full problem decreases the number of basis functions needed to achieve a given accuracy, and the finite support of the orbitals leads to sparsity in the Hamiltonian and overlap matrices, thus enabling the use of reduced-scaling
- Used by CoE: MaX
- Main uses: Calculation of energies and forces, molecular-dynamics simulations, band structures, densities of states, spin-orbit couplings, van der Waals functionals, DFT+U for correlated systems, real-time TDDFT. Partial support for hybrid functionals and density-functional perturbation theory
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