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.
Synopsys QuantumATK V-2024.09 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.
