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• 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.
  

• 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.
  

• 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.
  

• 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.
  

• 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.
  

• 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.
  

Idézet:A kódrészlet megtekintéséhez be kell jelentkezned, vagy nincs jogosultságod a tartalom megtekintéséhez.