草榴社区

QuantumATK - New Release Notes

We are excited to announce the new 草榴社区 QuantumATK W-2024.09 release. Here are some highlights of the new features and improvements for the following atomic-scale modeling methods and applications in semiconductor industry and beyond.

Many-Body Perturbation Theory GW Advancements

  • 10x memory reduction and large speed-up due to the new parallelization strategy.
  • Enabled very accurate G0W0 calculations of electronic structure properties at a moderate computational cost for molecules, 2D, 3D systems and interfaces with hundreds of atoms.
  • Added support for polarized spin, noncollinear spin and spin-orbit.

DFT & Semi-Empirical Model Improvements

  • New finite difference linear response method for automatic ab initio extraction of Hubbard U parameters in DFT+U.
  • New Local TB09 MGGA DFT functional with automatic calculation of material specific and position dependent c-parameters in bulk semiconductor and insulator materials and interfaces.
  • New SiGe tight-binding model with strain corrections.

Machine-Learned Force Field Enhancements

  • Pretrained universal Neural Network MACE-MP (new) and M3GNet potentials can now simulate bulk materials, devices, slabs and molecules for rapid exploration of new applications.
  • 10-15x faster fitting of accurate and efficient Moment Tensor Potentials (MTPs).
  • Up to 2x more accurate MTPs for complex multi-element systems.

Ion Dynamics Improvements

  • New quasi-harmonic free energy optimization and thermodynamic integration methods for obtaining solid and liquid phase diagrams.
  • Two new semi-grand canonical Monte Carlo methods for simulating thermodynamics and composition of miscible and immiscible alloys.
  • New Gruneneisen coefficient study object  to predict the thermal conductivity and expansion  coefficient of solids.

Defects & Surface Process Simulation Updates

  • Extended defect analysis framework to include trap levels residing at interfaces between different materials.
  • New real space self  energy method for obtaining PDOS of single defects in an infinite crystal using open boundary conditions.
  • New gas phase decomposition analysis module including reaction kinetics to guide selection of precursor gas molecules and thus growth in CVD or ALD.

NanoLab GUI Advancements

  • Enabled generation of multiple initial amorphous structures and NEB paths at once.
  • More convenient way to set up various hook functions in MD and TFMC simulations: pre-step (e.g., strain), post-step (e.g., Plumed metadynamics, steered MD) & measure hooks (e.g., error prediction analysis in MD simulations with MTPs).
  • New array jobs feature to efficiently setup, run & gather data for many similar simulations iterated over configurations, NEBs, and calculator settings.

Get QuantumATK W-2024.09

  • If you are a customer entitled to maintenance services, please login to  to download QuantumATK W-2024.09 installers and product release information.
  • Visit for more details about the installation guide, manual, introductory tutorials and more.

Additional Resources

Learn more about QuantumATK products

Interested in applying QuantumATK software to your research? Test our software or contact us at quantumatk@synopsys.com to get more information on QuantumATK platform for atomic-scale modeling.