QuantumATK - New Release Notes

We are excited to announce the new Synopsys QuantumATK V-2023.12 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.

Machine-Learned Force Fields

  • Enabled Moment Tensor Potential (MTP) training with GPUs for up to 20 X speedup. 
  • Enhanced GUI for MTP active learning, quality validation, and set-up of production calculations with trained MTPs.
  • Implemented the universal graph deep learning interatomic potential M3GNET for the entire periodic table.

Density Functional Theory (DFT+U)

  • Implemented automatic self-consistent ab initio calculations of Hubbard U parameters for the accurate description of electronic structure of strongly correlated systems, such as transition metal oxides, and also metallic systems in general.

Many Body Physics: GW

  • Implemented the GW method with LCAO basis sets for the highest accuracy of bandstructures and density of states (DOS) for periodic 3D systems and interfaces with hundreds of atoms at a moderate computational cost.

Device Simulations

  • Improved local device DOS and electron difference density accuracy for multilayer stacks and nanoelectronic devices with Semi-Empirical NEGF models.

Process Simulations

  • Enhanced ease-of-use, flexibility, and enriched functionality for Nudged Elastic Band (NEB) simulations of reaction/diffusion paths and barriers.
  • Significantly faster steered MD simulations of crystallization.
  • Possibility to set up post MD hooks in Surface Process Simulation Workflow Builder GUI.

NanoLab GUI

  • Consolidated DOS analysis in Projected DOS Analyzer tool.
  • Improved Job Manager to efficiently manage submission and stopping of many jobs.
  • Large number of smaller enhancements to the GUI functionality in all tools.

Get QuantumATK V-2023.12

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.