QuantumATK - New Release Notes

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.