We are happy to announce a new release of ASAP v2022.3 (Atomistic Simulation Advanced Platform)

ASAP, Atomistic Simulation Advanced Platform, is a platform for modelling materials properties using ab initio methods.

New in ASAP 2022.3

Automated workflow for electronic Transport calculations with NEGF formalism using TranSIESTA:

• Graphical device builder: variable shape, cross-section electrodes, buffer, scattering regions), arbitrary contact structure selection, visualization of the final device, device geometry adjustment with a structure editor.
• Automated control of device parameters applicable for NEGF formalism.
• Transport workflow with flexible contour parameters   
• Transport Post-process workflow, visualization of electrodes and device
• Transmission function, electrode bulk transmission, I-V characteristics, variable voltage, spin and charge transport
• Automated selection of optimal parameters choice improved convergence

ASAP’s features:

• Cross-Platform performance: ASAP can operate on Linux, Mac, Windows operating systems.
• Ready to use: ASAP is supplied as a ready-to-use package with all necessary libraries and solvers supplied.
• Interactive GUI: Widgets for visualization, and analysis of results.
• Local and remote control run
• Automated Convergence tools (BZ sampling, mesh cutoff)
• Powerful solvers: EMT, SIESTA, TranSIESTA
• Single Point, Geometry Optimisation, NEB, MD
• Phonons and vibrations
• Optical response
• Fitting interaction potentials with analytic functions

Request a trial version of ASAP at https://www.simuneatomistics.com/services/asap-software/  

Best wishes,

SIMUNE’s team.