QuantumATK Forum

General => News and Announcements => Topic started by: Umberto Martinez on July 21, 2016, 21:18

Title: VNL and ATK 2016 released
Post by: Umberto Martinez on July 21, 2016, 21:18

The new VNL and ATK 2016 is now released!

This version features, among many other things, better parallel performance, improved DFT accuracy, a new MD framework, as well as a very exciting new NEGF algorithm for surface calculation - and it's available also for Mac OS X.

See the full release letter (http://quantumwise.com/publications/quantumwise-news/item/962).

Download the new VNL-ATK 2016.0 packages (http://quantumwise.com/products/download)

Highlights

• 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