"Dual", "on-site", and "shell-wise" models.Hubbard U term in both LDA and GGA (also spin-dependent).Non-collinear, restricted and unrestricted (spin-polarized) calculations.Van der Waals models (DFT-D2 and DFT-D3).Large-scale simulations with modest computational resources: LCAO basis sets enable linear scaling with the system size and number of k-points.Dielectric dependent hybrid functional HSE06-DDH, based on using improved material-specific and position-dependent fractions of exact exchange, automatically calculated from density.Hybrid functionals for accurate electronic properties of bulk materials, interfaces and gate stack structures.Empirical "pseudopotential projector shift" method (parameters provided for Si and Ge).Shell DFT-1/2 method enabling scripting of GGA-1/2 parameters.DFT+1/2 method (DFT: LDA, GGA, MetaGGA SCAN).Methods for accurate band gap calculations of semiconductors and insulators.MetaGGA SCAN functional for significant improvements for energetics over GGA and LDA.Possibility to add custom DFT functionals.
Optimized basis sets for most elements with low, medium and high accuracy.Numerical atomic orbital basis sets with compact support.
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