QuantumATK - New Release Notes

We are very pleased to announce QuantumATK R-2020.09. The latest version of the QuantumATK atomic-scale modeling platform includes many new exciting features and performance improvements.

We released a Service Pack QuantumATK R-2020.09-SP1 (bugfix update) on the 7th of December, 2020. If you are a customer entitled to maintenance services, you can access QuantumATK R-2020.09-SP1 and download release notes directly from SolvNetPlus.

Highlights for R-2020.09 Release

Density Functional Theory (DFT) & Analysis Objects Updates

• Hybrid-functional method (HSE) for LCAO, which enables accurate DFT simulations of large-scale systems with modest computational resources. Up to 100x faster than plane-wave HSE for smaller systems, and tested on as many as 2,000 atoms.
• 3D-corrected k·p method to speed-up band structure and DOS calculations with plane-wave HSE from days/hours to less than a minute.
• Shell DFT+1/2 method for more accurate semiconductor band gaps.
• Nuclear magnetic resonance (NMR) simulations of molecules and solids, including advanced analysis of calculated NMR shielding tensors and chemical shifts in GUI. 

Dynamics Updates

• Improved methods to quickly obtain geometry estimates of a structure using classical force fields.
• Newly added universal force field (UFF) covering the entire periodic table and thus allowing a wide range of materials to be simulated.
• Device geometry optimization improvements, resulting in better optimized device configurations.
• Nudged elastic band simulation improvements, including added possibility to use more flexible constraints.

Polymer Simulation

• Crosslinking reaction tool for building thermoset polymers, which form cross-linked or 3D network structures, such as epoxy/amine systems, as well as rubber-like network structures.
• Added support for united atoms and coarse-grained polymers to significantly accelerate simulations.
• New option to create your own monomers, add monomers in existing forward and now reverse orientations, in addition to using a convenient plug-in for assigning monomer tags to define monomer linking reactions.
• New user-friendly polymer analysis tools, which can be employed to plot end-to-end distances, free volume, polymer segments, molecular order parameters, and radius of gyration.

Performance Improvements

• 2x faster ab initio molecular dynamics simulations.
• Enhanced parallel performance of dynamical matrix and Hamiltonian derivatives.
• Significant speed-ups and reduced memory consumption of parallel DFT-PlaneWave simulations
• 30-60% speed-up for the SCF loop for DFT-LCAO and semi-empirical simulations.
• Improved serial and parallel performance of zero-bias NEGF calculations of symmetric and asymmetric device geometries.
• 6x speed-up and 50% reduced memory usage of projected local density of states (PLDOS) simulations.

NanoLab GUI Updates

• State-of-the-art new molecular builder, enabling bond lengths and angles editing, as well as a new bonds plug-in for finding, adding, or deleting static bonds in various configurations.
• Improved tool for generating good starting interface geometries, which is particularly useful when scanning across multiple interfaces.
• Other builder improvements, including enhanced GUI and added scripting builder functions to create devices, and improved Packmol builder for creating amorphous configurations.
• Enhanced 2D plotting framework to further tailor your plots, and an exposed plot framework API to build your own custom plots using scripts.
• User-friendly framework for setting up, submitting, and analyzing large number of simulations for more efficient high-throughput material screening.

Sentaurus Materials Workbench Updates

• Surface process module for setting up and running flexible simulation protocols of deposition, etching and sputtering.
• Plug-in for conveniently adsorbing molecules on a surface.
• New and improved features for defect simulations, including a new band gap correction method for defect trap levels, which gives more accurate results and can speed-up calculations by 75x, and the possibility to use multiple charge states in transition path list calculations.
• Easy setup and analysis of a large set of different grain boundaries, as well as user-friendly script generation for linking simulation outputs to TCAD Raphael FX for interconnect simulations.

Get QuantumATK R-2020.09

If you are a customer entitled to maintenance services, you can access QuantumATK Q-2019.12 and download release and installation notes directly from SolvNet .

Additional Resources