Synopsys QuantumATK 2025.06 Win/Linux64

QuantumATK atomic-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.

Available versions: 2025.x ,2024.x ,2023.x ,…

Synopsys QuantumATK 2025.06 Tested Picture

QuantumATK X-2025.06 are some highlights of the new features and improvements in this version across different atomic-scale modeling methods and applications for the semiconductor industry and beyond.

GPU Acceleration of DFT and Semi-Empirical

• On average 10x+ speed-up​ of the most time-consuming parts of bulk and NEGF device calculations, including SCF, bandstructure, PDOS, PLDOS, and transmission spectrum.
• Support for multi-node and multi-GPU with linear acceleration with the number of GPUs​.
• Shifting the run-time for 5,000 atoms with DFT or 30,000 atoms with Semi-Empirical NEGF from days to just a few hours.

DFT Performance Improvements on CPU

• ~2x speed-up for all SCF & geometry optimization with MetaGGA, GGA, and Hubbard U for small/medium system sizes (a few hundred atoms).
• Up to ~5x faster PDOS, FatBandstructure and MAE analysis, with speed-up increasing with the number of projections.

Broader Machine-Learned Potentials (MLP) Support

• Framework for training new and fine-tuning universal MACE models for a specific system/process with improved accuracy.
• Interface for import, rapid testing and usage of emerging MLP models, based on DeepMD, ORB, SevenNet, MACE, CHGNet, etc.
• Multi-GPU acceleration of MLPs enables large scale MD simulations, e.g. 100,000 atoms with MACE and 1,000,000 atoms with MTPs.

Room-Temperature Diffusion

New methods for simulating room-temperature diffusion and extracting diffusion coefficients:

• Accelerated Collective Variable Hyperdynamics (CVHD) gives up to 300x speed-up over standard MD to capture rare events.
• Adaptive Kinetic Monte Carlo (AKMC) with new Lanczos and ARTn saddle search methods iteratively probes new states, possible transitions, and energy barriers between them.

Surface Process Simulation Improvements

• Support for complex substrate shapes, such as U-shaped and 2D materials, in deposition/etching processes​.
• ​MD simulations with variable time-step for accurate modeling of impact surface processes without having to use a small time-step for the entire simulation.

Improved NEB Method for Reaction Barriers

• New sequential IDDP method for setting up complex reaction paths​ in NEB.
• New techniques to improve and speed-up NEB reaction path optimization.​
• 2-3x faster refinement of transition state search and reaction barrier calculations when combining NEB with new Dimer and Lanczos methods for saddle point search.

Visit QuantumATK documentation pages for more details about the installation guide, manual, introductory tutorials and more.