Headlines

• New basis sets and pseudopotentials (SG15) which improve the accuracy of ATK-DFT substantially (GGA only)
• Faster electron-phonon coupling calculations - up to 10x improvement in the general code, plus a new approximate spectral method that is even faster
• Support for noncollinear spin and spin-orbit in the electron-phonon coupling module
• More quantities can be obtained from a mobility calculation: Seebeck coefficient, thermal conductivity, and the Hall-coefficient and Hall-conductivity tensors
• Multi-core parallelization per k-point turned on by default - scale bulk calculations to 100s of cores without using any extra options in the input file
• Enhancements to the Script Generator, making it a lot easier to use also for more advanced features
• Improved MD/NEB/AKMC framework - multilevel parallel, and entirely new, highly flexible back-engine code
• State-of-the-art Martyna–Tobias–Klein barostat for MD
• Lots of new plotting methods in VNL
• SurfaceConfiguration, a.k.a. one-probe: a new unique approach to simulating real surfaces without resorting to the slab approximation, using NEGF with physically correct boundary conditions
• PEXSI solver, for large-scale DFT calculations (10,000+ atoms)
• New k-point grids: Γ-centered odd meshes, and regular grids to span the Brillouin zone edge-to-edge (or cut out a small region) for transmission spectra
• New Hubbard-U method, with shifts applied to the pseudopotential projectors for each angular momentum channel (similar approach as used in plane-wave codes)
• Ozaki equilibrium contour; highly stable calculation of the equilibrium density matrix in device calculations. Particularly useful if the electronic eigenvalue spectrum is very deep
• Verbosity framework, to control the level of output from an ATK calculation in detail
• Mac OS X version