Messages

1

General Questions and Answers / Re: Question about Defect Diffusion Workflow Template

« on: October 1, 2025, 16:45 »

Hello,

We have looked into the vibrational correction issues in your charged point defect simulations.

- In the Charged Point Defect Analyzer – if you unclick “Include vibrations”, you will be able to see trap levels without vibrational corrections.
- The error is related to the fact that you have negative frequencies (for B reference/elemental material, look for this warning: “There are 973 non-positive eigenmodes”). And if you do have negative frequencies, you can't calculate the vibrational DOS, and therefore you can't work out vibrationally corrected formation energies and trap levels.
-Now the question is why you have got negative frequencies. The geometry optimization of reference material with your MTP didn’t converge, and doing phonon calculations on an under-optimized structure is not a good idea.

- How to solve this? There are two options
1.  When training an MTP, you need to include elemental B material and some displacements into the training data set. Did you use the PBE functional for generating training dataset?
2. Try using a universal MACE NN potential for vibrational corrections and pre-relaxation instead of the MTP and evaluate the results.

Another thing we have noticed, that your NEB was not converged in many cases within 200 steps and these NEB calculations for diffusion take long time (formation energies/trap levels were done within a couple of hours), explaining long simulation time that you mentioned. We will think about this problematic NEB convergence in your case.

Hope, this helps.

Best regards, Vaida

2

General Questions and Answers / Re: Question about Defect Diffusion Workflow Template

« on: September 29, 2025, 21:29 »

Hello,

Thanks a lot for reporting this.
The issue is probably in the custom block "Filter migration pairs based on Pre-relaxation Calculator barrier heights".
If you convert it to a CustomBlock (right click on the block to do this), and then look at the script, the append function is expecting different values, but it gets a list. If you change it to:

for index, _ in indices_and_barriers:
    filtered_defect_migration_pairs_table.append(*defect_pair_table[index])

(note the additional *) then it should work.

We will further investigate this in the QuantumATK team.

We will also look into errors in the vibrational correction and your calculation timings and come back to you.

Best regards, Vaida

3

General Questions and Answers / Re: Question about Defect Diffusion Workflow Template

« on: September 16, 2025, 10:23 »

Hello,
Thank you for sharing your input and output files for the defect diffusion calculations. Upon review, we noticed that the workflow does not include the calculation of the chemical potential for the dopant atom (Boron). As a result, while the calculation completes, the relevant properties cannot be extracted.

To resolve this, we recommend the following steps (see the attached pdf for instructions with screenshots from the Workflow Builder):
1.   Add a ‘Block of Blocks’ for the Boron Reference Material.

2.   Include the calculated B chemical potential in the ChemicalPotentialTable.
 
3.   Left-click on the ChemicalPotentialTable block to specify the calculator and configurations for the chemical potential calculation.
 
4.   If you wish to include vibrational corrections, specify the phonon_calculator (your trained MachineLearnedForce Field MTP). We recommend using MTP for vibrational corrections instead of DFT to make the calculation feasible.
 
Additionally, we suggest reviewing all block connections in the workflow by left-clicking on each block to verify and adjust settings as needed.

Other observations:
1.   Isotropic Finite Size Corrections
•   If you calculate Optical Spectrum and Elastic constants to extract dielectric constant and bulk modulus values, respectively, that would then be used as parameters in the calculation of Isotropic FiniteSize Corrections, then you need to specify this in the IsotropicFiniteSizeCorrection parameters block.
•   We also recommend specifying a “higher” k-point sampling density for Optical Spectrum.
 
2.   Pristine Material
•   Set the “opgeom” under the PristineMaterial to  Conventional Unit Cell (8 atoms).
•   Then in the PristineConfiguration block  specify Supercell Repetitions 64-atom (2×2×2) or 216-atom (3×3×3) supercells.
 
3. CPD simulation settings
•   Use tighter DFT-LCAO SCF convergence criteria (e.g., 10⁻⁵). Increase the number of max iterations to 200.
•   Increase the  density mesh cutoff in DFT-LCAO — check convergence of total energy with respect to this parameter for the conventional unit cell.
•   Tighten the maximum force tolerance for all geometry optimizations to 0.005.

Please let us know if you have any questions or need further assistance with implementing these changes.

Best regards,
Vaida

4

General Questions and Answers / Re: Question about Defect Diffusion Workflow Template

« on: September 15, 2025, 11:26 »

Hello,

Thank you for reporting the issue to us.
1st case with MTP & DFT: could you please provide your mpt,  a workflow hdf5 file and also the result .hdf5 file, so that we could investigate why the results table was empty and how to fix this.

2nd case with DFT only: could you please also provide your workflow .hdf5 file and also the result log file?

Many  thanks, Vaida

5

News and Announcements / QuantumATK V-2023.12 version release on Dec 5, 2023

« on: December 7, 2023, 15:05 »

We are excited to announce the new Synopsys QuantumATK V-2023.12 release.
Here are some highlights of the new features and improvements for the following atomic-scale modeling methods and applications in semiconductor industry and beyond.

Machine-Learned Force Fields
- Enabled Moment Tensor Potential (MTP) training with GPUs for up to 20 X speedup.
- Enhanced GUI for MTP active learning, quality validation, and set-up of production calculations with trained MTPs.
- Implemented the universal graph deep learning interatomic potential M3GNET for the entire periodic table.

Density Functional Theory (DFT+U)
- Implemented automatic self-consistent ab initio calculations of Hubbard U parameters for the accurate description of electronic structure of strongly correlated systems, such as transition metal oxides, and also metallic systems in general.

Many Body Physics: GW
- Implemented the GW method with LCAO basis sets for the highest accuracy of bandstructures and density of states (DOS) for periodic 3D systems and interfaces with hundreds of atoms at a moderate computational cost.

Device Simulations
- Improved local device DOS and electron difference density accuracy for multilayer stacks and nanoelectronic devices with Semi-Empirical NEGF models.

Process Simulations
- Enhanced ease-of-use, flexibility, and enriched functionality for Nudged Elastic Band (NEB) simulations of reaction/diffusion paths and barriers.
- Significantly faster steered MD simulations of crystallization.
- Possibility to set up post MD hooks in Surface Process Simulation Workflow Builder GUI.

NanoLab GUI
- Consolidated DOS analysis in Projected DOS Analyzer tool.
- Improved Job Manager to efficiently manage submission and stopping of many jobs.
- Large number of smaller enhancements to the GUI functionality in all tools.

Get QuantumATK V-2023.12
If you are a customer entitled to maintenance services, please login to SolvNetPlus to download QuantumATK V-2023.12 installers and product release information.
The QuantumATK documentation, including the installation guide, manual, tutorials, publication list, and links to resources such has webinars, can be found online on https://docs.quantumatk.com/ and https://spdocs.synopsys.com/dow_retrieve/latest/home_public/quantumatk.html

6

News and Announcements / QuantumATK T-2022.03 version released on Mar 7, 2022

« on: March 9, 2022, 23:29 »

We are very pleased to announce QuantumATK T-2022.03! The latest version of the QuantumATK atomic-scale modeling platform includes many new exciting features and performance improvements.  Attend a free Synopsys webinar on Mar 24, 2022 to learn more.

If you are a customer entitled to maintenance services, you can download QuantumATK T-2022.03 installers, new license keys and full release notes directly from SolvNetPlus.


Highlights of the QuantumATK T-2022.03 Release

Machine-Learned (ML) Force Fields for Realistic Structures and Thermal Properties
-1000-10,000x shorter computational time vs DFT enable ab initio accuracy for large system sizes and time-scales greatly exceeding those accessible to DFT
-Use ML Force Fields - Moment Tensor Potentials (MTPs) with molecular dynamics (MD) to:
     -Generate realistic complex structures of novel crystal and amorphous bulk materials, alloys, interfaces, and multilayer stacks
          -Example applications: structure generation of GST materials for PCRAM, high-k metal gate stacks using the Multilayer Builder GUI ( watch a video to learn more)
     -Simulate mechanical and thermal properties, e.g., for 2D materials
     -Model surface processes (thermal ALD & ALE)
     -Use in other cases where conventional Force Fields are not available/difficult to develop
-Available MTP library with pre-trained MTPs for a range of bulk materials and interfaces

Automated Generation of New Machine-Learned Force Fields
-Automatic training tools and GUI templates for crystal and amorphous bulk materials, interfaces and molecules
-More efficient active-learning based generation of DFT training data during MD by starting from several different initial configurations in parallel
-Improved MTP training framework, including tools to finding most different training configurations to reduce MTP training datasets

Machine Learning-Based Surface Process Modeling
-Efficiently simulate thermal ALD/ALE processes using specifically trained ML Force Fields, MTPs, with ab initio accuracy
-Obtain parameters for feature scale models to optimize yield
-Pre-trained MTP is provided for HfCl₄ deposition on HfO₂ surfaces (ALD)
-Use a special MTP training protocol to generate ML Force Fields for new processes/materials

Realistic Physics of Complex Materials, Interfaces and Multilayer Stacks
-Hybrid DFT HSE06-DDH method with LCAO basis sets for accurate electronic property simulations of realistic 1000+ atom systems
     -Extension to metals and interfaces/stacks containing metals (in addition to semi and insulators)
     -2x speed-up for 1000+ atom systems and up to 20X speed-up for smaller systems
-10x more efficient electron-phonon coupling simulations; benefit for mobility simulations of systems with many k- and q-points
- >100x faster Hamiltonian Derivatives for systems with large unit cells and more accurate and faster Dynamical Matrix simulations
     -Due to Wigner-Seitz method, enabling accurate simulations with smaller unit cell dimensions
     -Important for electron-phonon coupling, mobility, phonon bandstructure and DOS, Raman, dielectric tensor, and electrooptical tensor

Realistic Nanoelectronic IV Characteristics
-Improved inelastic transport in systems with strong electron-phonon coupling, such as bulk-like devices, using the newly implemented One-Shot Self-Consistent Born Approximation method
-Faster IV calculations and more accurate transport bandgaps with HSE06-DDH-NEGF
-More accurate on-state calculations using Neumann boundary conditions in the transport direction compared to Dirichlet at the DFT level

Multiscale QuantumATK-Sentaurus Device Workflow for 2D FET Engineering
-QuantumATK - Sentaurus Device QTX - Sentaurus Device workflow to investigate the impact of various parameters on the 2D material-based FET performance (I_d-V_g, I_d-V_d and C-V characteristics)
     -Different 2D materials and number of layers for channel
     -Source/drain materials and orientations
     -Gate stack material parameters
     -Device architecture and dimensions
     -Doping concentrations and interface trap distribution
-Interactive GUI for setting up and analyzing the workflow results

Novel STT-MRAM Memory Design
-Model magnetization switching ability of different materials for MTJs in STT-MRAM devices by efficiently computing Spin Transfer Torque at finite bias

Battery Materials Modeling Improvements
-New ionic conductivity and self-diffusion analysis for battery materials
-Possibility to include long-range electrostatic interactions estimated from DFT in Force Fields when modeling liquid battery electrolytes

Polymer Simulation Improvements
-Added Crosslink Builder templates for alcohol-isocyanate and sulfur vulcanization reactions
-Faster crosslink reaction simulations
-Possibility to constrain bond lengths and angles in MD and optimization of molecules

NanoLab GUI Improvements
-New NanoLab GUI layout, enabling to work efficiently with data intensive projects based on multiple simulations ( watch a video to learn more)
-More stable and efficient Job Manager to submit and monitor jobs
-Improved plotting framework, including possibility to have dual axes: one logarithmic and another one-linear scale, and color code the data to match the particular axis

Get QuantumATK T-2022.03
-If you are a customer entitled to maintenance services, you can access QuantumATK T-2022.03 installers and new license keys directly from  SolvNetPlus.
-QuantumATK T-2022.03 release comes with significant licensing updates and every user who wants to run the new QuantumATK T-2022.03 version, will need to refresh the license file. Contact us or your license administrator for any question.

7

News and Announcements / Free Synopsys Webinar on Ferroelectrics Modeling: From Materials to Devices

« on: January 18, 2022, 11:24 »

Free Synopsys Webinar on Ferroelectrics Modeling: From Materials to Devices

Date: 16th of Feb, 2022
Time 1: 9 am CET (Europe) / 1.30 pm IST (India) / 4 pm CST (China) / 5 pm KST (South Korea) / 5 pm JST (Japan)
Time 2: 9 am PST (US West Coast)/12 pm EST (US East Coast) /  6 pm CET (Europe)
Duration: 1 hour (including Q&A session)
NOTE: please click on the drop-down menu to choose the most convenient time for you.

Register for the webinar here.

Join our FREE event to learn about ferroelectric material and device simulation frameworks with the Synopsys QuantumATK atomistic simulation platform. Synopsys modeling experts together with our scientific guest speaker Dr. Yun-Wen Chen from National Taiwan University will show how modeling of new materials, phase-controlling mechanisms, doping, strain tuning, and alloying can drive R&D of ferroelectric materials for FE-FET, NC-FET, FE-RAM and other applications. Don’t miss the opportunity to discover how to:

•   Characterize and extend your understanding of ferroelectric key performance indicators through simulations
•   Identify ferroelectric material phases using optical property simulation tools
•   Evaluate the impact of strain, doping and alloying on ferroelectric switching barriers and potential profiles
•   Characterize MIM and MFM capacitor devices using the NEGF methodology
•   Extract material parameters for Sentaurus Device simulations of ferroelectrics

Invited Speaker: Dr. Yun-Wen Chen
Postdoctoral Researcher
Advanced Silicon Device and Process Laboratory of Prof. Chee Wee Liu
http://cc.ee.ntu.edu.tw/~cliu/
Department of Electrical Engineering, National Taiwan University

Synopsys QuantumATK Presenter: Dr. Tue Gunst
Senior Applications Engineer

You are welcome to ask questions throughout the webinar or at the end during the Q&A session.
Contact us for more information at [email protected].

Register for the webinar here.

8

News and Announcements / QuantumATK S-2021.06-SP2 Service Pack Released

« on: December 6, 2021, 18:33 »

On December 6, 2021, we have released a Service Pack QuantumATK S-2021.06-SP2 (bugfix update).

If you are a customer entitled to maintenance services, you can access QuantumATK S-2021.06-SP2 and download release notes directly from SolvNetPlus.

Find more information about  the main QuantumATK S-2021.06 release here.

9

News and Announcements / QuantumATK S-2021.06-SP1 Service Pack Released

« on: September 9, 2021, 15:31 »

On September 7, 2021, we have released a Service Pack QuantumATK S-2021.06-SP1 (bugfix update).

If you are a customer entitled to maintenance services, you can access QuantumATK S-2021.06-SP1 and download release notes directly from SolvNetPlus.

Find more information about  the main QuantumATK S-2021.06 release here.

10

News and Announcements / QuantumATK S-2021.06 version released on Jun 7, 2021

« on: August 12, 2021, 09:45 »

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.

11

News and Announcements / Synopsys Webinar on Aug 26: Machine-Learned Force Fields in QuantumATK

« on: August 12, 2021, 09:02 »

Free Synopsys Webinar: Machine-Learned Force Fields in QuantumATK

Date: 26th of Aug, 2021
Time 1: 9 AM CEST (Europe) / 12.30 pm IST (India) / 3 pm CST (China) / 4 pm KST (South Korea) / 4 pm JST (Japan)
Time 2: 12 pm EDT (US East Coast) / 9 am PDT (US West Coast)/ 6 pm CEST (Europe)
Duration: 1 hour (including Q&A session)
NOTE: please click on the drop-down menu to choose the most convenient time for you.

Register for the webinar here.

Studying complex multi-element materials? Amorphous? Interfaces? Stacks?
Join us for a free webinar on Aug 26 to discover how developing and using Machine-Learned Force Fields in QuantumATK for these complex materials is:
•   Easy
•   Efficient
•   Accurate

Join this Synopsys webinar to gain insights on:
•   Automated workflows for generating ab-initio data for training and validation of Machine-Learned Force Fields - Moment Tensor Potentials (MTPs), enabling users to develop and use MTPs for new materials
•   Accuracy of MTPs – comparable to DFT but 100-1000x faster
•   Realistic generation of complex multi-element structures including amorphous materials and interfaces
•   Simulation of long-timescale events in large-scale systems including thermal transport, crystallization, defect migration
•   Active Learning MTP simulations to automatically add training data during molecular dynamics simulations to obtain realistic amorphous material and liquid structures, in particular, at high temperatures


You are welcome to ask questions throughout the webinar or at the end during the Q&A session. Contact us for more information at [email protected]

Register for the webinar here.

12

News and Announcements / Synopsys Webinar on May 6, 2021: Atomistic Simulations of Defects and Dopants

« on: April 20, 2021, 11:26 »

Free Synopsys Webinar: Atomistic Simulations of Defects and Dopants with QuantumATK

Date: 6th of May, 2021
Time 1: 9 AM CEST (Europe) / 12.30 pm IST (India) / 3 pm CST (China) / 4 pm KST (South Korea) / 4 pm JST (Japan)
Time 2: 12 pm EDT (US East Coast) / 9 am PDT (US West Coast)/ 6 pm CEST (Europe)
Duration: 1 hour (including Q&A session)
NOTE: please click on the drop-down menu to choose the most convenient time for you.

Register for the webinar here.



Both native defects and introduced dopants play a key role, whether beneficial or detrimental, in a range of materials and devices. Therefore, advanced semiconductor, solar cell, and other high-tech industries depend crucially on the ability to identify, characterize, and control defects/dopants.
Join this Synopsys webinar to discover how you could benefit from accurate, efficient, and user-friendly atomistic defect/dopant simulations with QuantumATK and their integration with TCAD tools.
•   Discover how to conveniently set up, run, and analyze defect simulations using the QuantumATK NanoLab GUI with an interactive demo.
•   Learn from case studies in advanced semiconductor modeling and development


Participate and gain insights on:
•   Comprehensive characterization of extrinsic (dopants) and intrinsic charged point defects and complex defect clusters in bulk materials and interfaces
           o Calculate defect formation energies and trap levels
           o Use the latest techniques available for accurate and efficient predictions of band gaps and total energies, such as HSE-LCAO, DFT-1/2, and SCAN
•   Defect diffusion in crystalline and amorphous materials
           o Obtain migration barriers and paths using nudged elastic band and accelerated molecular dynamics simulations
•   User-friendly predefined workflows for setting up, running, and analyzing defects using the QuantumATK NanoLab GUI
•   Multiscale modeling going from atomistic to TCAD and then SPICE

Register for the webinar here.

Those with atomic-scale and/or TCAD experience, especially in working with advanced logic, power, and memory technologies, will greatly benefit by attending. Contact us for more information at [email protected].

13

News and Announcements / QuantumATK R-2020.09-SP1 Service Pack Released

« on: December 7, 2020, 12:30 »

On December 7, 2020, we have released a Service Pack QuantumATK R-2020.09-SP1 (bugfix update).

If you are a customer entitled to maintenance services, you can access QuantumATK R-2020.09-SP1 and download release notes directly from SolvNetPlus.

Find more information about  the main QuantumATK R-2020.09 release here.

14

News and Announcements / Synopsys Webinar on the new QuantumATK R-2020.09 Release on Sep 30, 2020

« on: September 9, 2020, 15:56 »

Synopsys Webinar: New QuantumATK R-2020.09 Release: Highlights of New Features and Functionalities

Join us for a webcast highlighting the new features, functionalities, and improvements in the QuantumATK R-2020.09 software package for atomic-scale modeling of materials, nanostructures, and nanoelectronics devices! 
The QuantumATK R-2020.09 version was released on Sep 7, 2020. 

Date: 30th of September, 2020
Time 1: 9 a.m. CEST (Europe) / 12.30 p.m. IST (India) / 3 p.m. CST (China) / 4 p.m. KST (South Korea) / 4 p.m. JST (Japan)
Time 2: 12 p.m. EDT (US East Coast) / 9 a.m. PDT (US West Coast)/ 6 p.m. CEST (Europe)
Duration: 1 hour (including Q&A session)
NOTE: please click on the drop-down menu to choose the most convenient time for you

Register for the webcast here.

During this webcast, discover, among other new features:
 
Density Functional Theory (DFT) and 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.

Dynamics Updates
-Up to 2x faster ab initio molecular dynamics simulations.
-Improved methods to quickly obtain geometry estimates of a structure, including the addition of the Universal Force Field which covers the entire periodic table.
-Crosslinking reaction tool for building thermoset polymers + new user-friendly polymer analysis tools.

NanoLab GUI Updates
-State-of-the-art new molecular builder.
-Tool for generating good interface geometries for subsequent DFT geometry optimization.
-User-friendly framework for setting up, submitting, and analyzing a large numbers of simulations.

Sentaurus Materials Workbench
-Surface process module for setting up and running flexible simulation protocols of deposition, etching, and sputtering.
-Plugin for conveniently adsorbing molecules on a surface.
-New band gap correction method for defect trap levels gives more accurate results and can speed up calculations by 75x.
-Easy setup and analysis of a large set of different grain boundaries + user-friendly generation of a script that links the simulations to TCAD Raphael FX for interconnect simulations.

You are welcome to ask questions throughout the webcast or at the end during the Q&A session.


Register for the webcast here.

15

News and Announcements / QuantumATK R-2020.09 version released on Sep 7, 2020

« on: September 9, 2020, 15:25 »

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.

Join us for a webcast on the new QuantumATK R-2020.09 release on Sep 30.  

If you are a customer entitled to maintenance services, you can access QuantumATK R-2020.09 and download release notes directly from SolvNetPlus.


Highlights of the QuantumATK 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 R-2020.09 and download release and installation notes directly from SolvNetPlus.