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ASAP v23.3 released (No replies)

SIMUNE TEAM
4 months ago
SIMUNE TEAM 4 months ago

SIMUNE team is delighted to announce the latest release of ASAP, version 23.3. 

ASAP, which stands for Atomistic Simulation Advanced Platform, is a versatile platform designed for creating atomistic models and efficiently steering and analysing results from ab-initio calculations. The comprehensive features of ASAP include a structure builder, diverse algorithmic workflows, control over local and remote jobs, and a suite of advanced analysis tools.

New in ASAP v.23.3: 

  • Quantum Espresso Calculator interface. A new calculator is introduced, seamlessly interfacing with Quantum Espresso. This facilitates users to prepare inputs, submit jobs, and analyze Quantum Espresso calculations directly within ASAP
  • Enhancements on SIESTA calculator. Significant improvements have been made to the SIESTA calculator, now allowing the application of Hubbard correction (DFT+U) and the computation of charge systems.
  • The automated workflow for electronic Transport calculations with NEGF formalism using TranSIESTA has been substantially improved. New features include spin-resolved plots for current, transmission, and transport DOS, computation of zero-bias conductance, and visualization of Transmission eigenvalues.
  • Graphene Nanoribbon Builder Integration. ASAP v23.3 now integrates a new builder specifically designed for creating graphene nanoribbons.

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.
  • Extended Library of pseudopotentials and basis sets.
  • Interactive GUI: atomistic model constructions, data visualization, analysis of results.
  • Local and remote control run with an unlimited number of clusters and jobs.
  • Remote jobs monitor.
  • Automated Convergence tools (BZ sampling, mesh cutoff).
  • Powerful solvers: EMT, SIESTA, TranSIESTA.
  • Single Point, Geometry Optimisation, NEB, MD.
  • Phonons and vibrations.
  • Optical response.
  • Electronic Transport calculations.
  • Batch jobs

Request a free trial version of ASAP: 

https://www.simuneatomistics.com/asap/  

Visit our youtube channel to see ASAP demos:

https://www.youtube.com/@simuneatomistics6478 

 




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Ab initio (from electronic structure) calculation of complex processes in materials