QuantumATK S-2021.06 version released on Jun 7, 2021

[Vaida Arcisauskaite]

We are very pleased to announce QuantumATK S-2021.06! The latest version of the QuantumATK atomic-scale modeling platform includes many new exciting features and performance improvements.  Watch a free on-demand Synopsys webinar to learn more.

If you are a customer entitled to maintenance services, you can access QuantumATK S-2021.06 and download release notes directly from SolvNetPlus.


Highlights of the QuantumATK S-2021.06 Release

Machine-Learned (ML) Force Fields | Moment Tensor Potentials (MTPs)
-100-1000x faster generation of realistic structures of complex multi-element crystalline, amorphous materials & interfaces, defect and dopant migration barriers, thermal transport, crystallization vs. DFT.
-Systematically improvable MTPs
     -Trained on a dataset of ab-initio calculations.
     -One of the most accurate and efficient ML potentials on the market. Nearly the same accuracy as ab-initio.
     -For cases where no conventional potentials exist or need better accuracy.
-Active learning MTP simulations to automatically add DFT training data during molecular dynamics (MD) simulations.
     -Obtain realistic amorphous material and liquid structures, in particular, at high temperatures.
-Employ provided MTP potentials for Si or develop potentials for new materials and problems using automated training and simulation workflows.
-Use MTPs with MD, nudged elastic band and accelerated MD methods, such as force-bias Monte Carlo, now also with pressure control, to sample rare events and unlock slow mechanisms.


Complex Semiconductor Materials, Interfaces & Gate Stacks
-Use ML MTPs for obtaining realistic crystalline, amorphous materials, interface, gate stack structures, simulating dopant diffusion, thermal transport, and crystallization.
     -Examples include amorphous HfO₂ and GST phase-change materials, HKMG stacks, etc.
-Fast and highly accurate electronic properties of materials, interfaces, and gate stack (e.g. HKMGs) structures comprised of multiple layers with different band gaps using the dielectric dependent hybrid HSE06 (HSE06-DDH) method.
     -HSE06-DDH method is based on using improved material-specific fractions of exact exchange, automatically calculated from density for each material (in an interface).
     -Available with LCAO basis sets for efficient large-scale simulations with modest hardware.
-Geometry optimization with stress and spin-polarization is now available with HSE06-LCAO.
     -Accurate large-scale simulations of electronic properties orders of magnitude faster compared to HSE06-PlaneWave.
-New inverse participation ratio (IPR) analysis object to evaluate localized states.
     -Part of the insightful electronic and vibrational analysis of systems with defects, amorphous materials, surfaces and interfaces, e.g., in HKMG and 3D-NAND memory stacks.
-Plot band edges in projected DOS, local DOS and projected local density of states analyzers.
-Defect and dopant simulation improvements
     -Easier set-up of individual defect migration paths.
     -Apply constraints and point defect symmetry to reduce the computational cost of defect diffusion simulations, e.g. at interfaces in HKMG stacks.

1D & 2D-Material Based FETs
-More accurate band diagrams and device I-V characteristics with the new HSE06-NEGF methodology compared to PBE-NEGF.
-More accurate on-state calculations using Neumann boundary conditions in the transport direction compared to Dirichlet at the Semi-Empirical level.
-Up to 80% faster simulations of gated devices with vacuum regions using the new Poisson solver using a non-uniform grid compared to the parallel conjugate gradient (PCG) solver.

Novel STT-MRAM Memory Design
-Obtain realistic interface structures and energetics of magnetic tunnel junctions in MRAM with ML MTPs.
-New magnetic properties such as Heisenberg exchange coupling, exchange stiffness, and Curie temperature.
-10-100x faster Heisenberg exchange calculations, now also with non-collinear spin and spin-orbit.
-60x times faster and 70 % less memory demanding magnetic anisotropy energy projection simulations.

Advanced Surface Process Simulations
-Enhanced surface process simulation module enabling scanning over a range of impact energies and incident angles of “shooting” atoms at a surface for maximum yield in sputtering, etching (ALE) and deposition (ALD) processes.
-Compute quantities, such as sputtering yield and sticking coefficient, needed for feature scale and reactor scale models.
     -Plot calculated sputtering yield and sticking coefficient using the new Grid Data Visualizer.
-Use the newly implemented thermochemical selectivity analysis tools in the GUI to screen critical reactions in a process, find ideal reactants and optimal reaction conditions for the processes.
     -Take advantage from the Thermochemistry Database  for reactants and products.

Battery Materials Modeling and Design

Building
-Improved plugin for adsorbing molecules onto a surface and a new nanoparticle builder for creating a nanoparticle electrode.
-Improved move, measurement and atom wrapping tools.

ForceField Simulations
-New bonded OPLS potential for common electrolytes and OPLS-Min potential for use with custom charges and simpler type assignments.
-Convenient access to bonded potentials in the GUI and possibility to edit all terms, including torsion potentials.
-Large-scale solid-electrolyte-interphase (SEI) simulations using 3x faster ReaxFF Force Field MD or combined bonded and conventional potentials in the GUI.
-Easy set-up and simulations with partial charges to model electrostatic interactions using the GUI.
-Vibrational spectra from MD to understand molecular interactions and solvation in liquid phase.
-Surface process modeling and Thermochemistry analysis tools for modeling reactions on electrode surfaces.

Density Functional Theory Simulations
-More accurate electronic structure, binding energies, and diffusion barriers with the hybrid DFT functionals, such as HSE06 and the newly added PBE0, B3LYP, B3LYP5.
     -Use LCAO basis sets for 100x speed-up compared to Plane Wave basis sets enabling highly efficient large-scale simulations with modest hardware.
-More accurate modeling of binding energy and adsorption sites with counterpoise corrections to DFT-NEGF.

Polymer Modeling
-Access bonded potentials (OPLS-AA, OPLS-Min, Dreiding, UFF) and edit them in the GUI for more convenient set-up of polymer simulations.
-Combine bonded and conventional potentials in the GUI for more accurate simulations of polymer-inorganic and polymer-nanoparticle interfaces.
-Graphically build and simulate polymer systems with ionically charged molecules using the QEq method, particularly relevant for photoresist -polymers.
-GUI support for united atoms in the polymer building workflow to speed up polymer simulations by folding hydrogen atoms into their attached carbon atom. 


Get QuantumATK S-2021.06
If you are a customer entitled to maintenance services, you can access QuantumATK S-2021.06 and download release and installation notes directly from SolvNetPlus.