Ground State Calculation Setup

Contents:

• Using the Pseudoatomic Solver to Generate NGWFs
• Setting up k-points and spin in ONETEP
• Conduction NGWF optimisation and optical absorption spectra
• Finite-temperature DFT calculations using the Ensemble-DFT method
• Running linear-scaling DFT calculations for metallic systems with the AQUA-FOE method
• Density mixing (Kernel-DIIS)
• Empirical Dispersion Correction
• Using van der Waals Density Functionals
• Realspace local pseudopotential in ONETEP
• Solvent and Electrolyte Model
• Spherical wave resolution of identity (SWRI), Hartree-Fock exchange (HFx), hybrid functionals and distributed multipole analysis (DMA)
• Cut-off Coulomb
• Species Dependent Scissor Shifts
• Embedded Mean-Field Theory