QuantumATK Q-2019.12 Release

We are very pleased to announce QuantumATK Q-2019.12. The latest version of the QuantumATK atomic-scale modeling platform includes many new exciting features and performance improvements:

  • Density Functional Theory (DFT) Plane-Wave Calculator Significant Performance Improvements
  • Wide Range of New Optical and Electrooptical Analysis Tools
  • Performance Improvements of DFT and Semi-Empirical NEGF Calculations Enabling Simulations of Electron Transport Properties of Even Larger Devices
  • Greatly Improved Parallel Scaling of Force-Field Potentials to Speed up Large-Scale MD Simulations
  • Advanced Tools for Building and Equilibrating Polymer Melts, Calculating Thermo-Mechanical and Other Properties for Polymer Engineering
  • New Report Generator Tool for Easily Extracting, Analyzing, and Plotting Data Obtained from a Large Number of Simulations
  • Strengthened Link Between Ab-initio Simulations with QuantumATK and TCAD Workflows with Sentaurus Materials Workbench
  • And Many More Exciting Features... (see below)
 

What’s New in Version Q-2019.12

Density Functional Theory (DFT) and Analysis Objects Updates

  • Significantly improved performance of the DFT plane-wave (PW) calculator with Norm-Conserving PseudoPotentials and Projector Wave Augmented (PAW) method
  • Better PW defaults and support of more analysis objects
  • Unique restarting options where PW calculations can be initialized from a DFT-LCAO calculation, enabling fast multi-model simulations
  • Implemented PAW-HSE and extremely efficient HSE band structure calculations using a k·p expansion method
  • Wide range of new optical and electrooptical analysis tools, including Raman spectrum, intra-band contribution, polar LO/TO splitting, second order susceptibility, and infrared spectroscopy
  • Gilbert damping simulations describing spin dynamics of magnetic systems
  • Improved mobility and electron-phonon scattering capabilities, such as significantly reduced computational cost due to inclusion of symmetries of the Brillouin zone and implementation of two new approximate methods for computing resistivity

Dynamics Updates

  • Added possibility to record “measurements” at high frequency during molecular dynamics (MD), and other improvements in plotting MD trajectories
  • Two new analysis objects, specific heat capacity and glass transition temperature, which can be obtained from MD trajectories
  • New type of MD simulating stress response when a system is strained
  • Predefined ForceField-MD and DFT-MD workflow templates to reduce time in setting up simulations

Polymer Simulation

  • Use-friendly tools for building polymers, such as thermoplastics, linear homo- and co-polymers, polymer melts, polymers with embedded molecules, nanoparticles and surfaces
  • Variety of newly implemented polymer equilibration methods, such as force-capped-equilibration for initial equilibration, single-chain mean field (SCMF) method, and 21 steps polymer equilibration study object
  • Support for the Dreiding and OPLS-AA force fields
  • Variety of polymer simulation tools for calculating thermo-mechanical and other properties for polymer engineering; including MD in the NVE, NVT, and NPT ensembles, time-stamped force-bias Monte Carlo for longer timescales and non-equilibrium momentum exchange for modelling heat transfer in polymers

Performance Improvements

  • Performance improvements of DFT and semi-empirical NEGF calculations, such as parallelization over left/right electrodes and the introduction of transverse electrode repetitions, enabling simulations of electron transport properties of even larger devices
  • Optimized DFT-LCAO stress calculations for optimizing geometry and performing MD simulations
  • Faster DOS and PLDOS simulations with MPI-parallelization
  • Greatly improved parallel scaling of force-field potentials to speed up large-scale MD simulations

NanoLab GUI Updates

  • Upgraded move tool in the Builder, enabling easy translation, rotation, and alignment of your system, and new scripting builder functions for cleaving and interface builder
  • New builders, such as grain boundary builder, Heusler builder for alloys, Packmol builder plugin upgrade for creating amorphous configurations
  • Redesigned Job Manager layout and possibility to submit multiple jobs using specific job settings
  • New Report generator tool for easily extracting, analyzing, and plotting data obtained from a large number of simulations
  • Enhanced 2D plotting framework to customize your plots and plot quantities along with the animation, apply smooth rolling average to show clear trend in the data and export plot data to text

Sentaurus Materials Workbench Updates

  • Strengthened link between ab-initio simulations with QuantumATK and TCAD workflows with Sentaurus Materials Workbench; supported both tools via Python scripting language and the NanoLab graphical user interface
  • New and improved features for studying point defects, complex defect clusters and their migration in crystalline and amorphous materials; extracted diffusivity parameters can now be more broadly used in TCAD tools
  • New tools enabling building and relaxing grain boundaries (GBs), and subsequently calculating resistance, specific resistivity, and reflection coefficients at metal GBs, which can now be further applied in modeling of metal conductivity with Raphael
  • Better user control on creating optimized multilayered crystalline/amorphous materials with low strain
  • Fully working implementation for fitting DFT band diagrams of wires and slabs into k·p and effective mass models, thus offering a complete flow from ab-initio to a Sentaurus tool (sband)

Get QuantumATK Q-2019.12

If you are a customer entitled to maintenance services, you can access QuantumATK Q-2019.12 and download release and installation notes directly from SolvNet .

Licensing Updates

To run QuantumATK Q-2019.12, customer must use the Synopsys Common Licensing (SCL) software, version 2018.06-SP1 or later.

License key files and the latest version of SCL can be downloaded from your account on SolvNet.

Additional Resources