Author Topic: VNL and ATK 2016 released  (Read 923 times)

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Offline Umberto Martinez

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VNL and ATK 2016 released
« 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.

Download the new VNL-ATK 2016.0 packages

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
« Last Edit: November 16, 2016, 10:46 by Umberto Martinez »