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• date: 17 January 2026
• posted by: voska89

What's new in Synopsys QuantumATK W-2024.09 - Date: Sep 9, 2024
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.

QuantumATKatomic-scale modeling software enables large-scale and thus more realistic material simulations, integrating multiple simulation methods, ranging from ab initio DFT to semi-empirical and classical force fields analysis, into an easy-to-use platform. QuantumATK accelerates semiconductor and materials R&D, and reduces time and costs by enabling more efficient workflows in the screening process of new materials across a broad range of high-tech industries.
Getting Started with QuantumATK
Learn about the atomistic simulation workflow in Synopsys QuantumATK, and how the software's intuitive GUI NanoLab provides quick-and-easy access to all tools and features.
Catalyzing the era of pervasive intelligence,Synopsys, Inc. (Nasdaq: SNPS)delivers trusted and comprehensive silicon to systems design solutions, from electronic design automation to silicon IP and system verification and validation. Synopsys is headquartered in Mountain View, California and has offices in more than 60 locations throughout North America, Europe, Japan and Asia.







   
   
   

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