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Messages - Vaida Arcisauskaite

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The new QuantumATK P-2019.03 is now released!

We are pleased to announce the new QuantumATK P-2019.03 release. The latest version of the QuantumATK atomic-scale modeling platform includes many new exciting features as well as performance improvements.

If you are a customer entitled to maintenance services, you can access QuantumATK P-2019.03 and download release and installation notes directly from SolvNet.

Watch on-demand webinar to learn more about the new features and functionalities.


Density Functional Theory (DFT) Updates

- Employ the SCAN MetaGGA functional in both LCAO and plane-wave calculations for significant improvements over GGA and LDA in many different systems
- Speed up your plane-wave simulations by using the Projector-Augmented Wave (PAW) method (beta version)
- Discover new analysis objects for plane-wave calculations, such as optical spectrum, effective band structure, fat band structure, and projected density of states
- Use the Kerker preconditioner to improve convergence for slab calculations when using plane waves
- Run hybrid HSE non-collinear and non-collinear spin-orbit calculations
- Enjoy significant performance improvements in HSE calculations by using a reduced exchange grid without noticeable loss of accuracy (new default), and by reusing the wavefunctions for density of states (DOS) analysis
- Take advantage of the added GGA PseudoDojo normconserving pseudopotentials with support for noncollinear spin-orbit interaction

Analysis Objects Updates

- Perform magnetic anisotropy energy calculations using a versatile study object with smart restarting and a flexible analysis framework
- Calculate partial electron density and visualize it in real space, e.g., show a cut plane above a surface which corresponds to a simulated STM image within the Tersoff-Hamann approximation
- Obtain a surface band structure, which is a device density of states evaluated along a k-point route perpendicular to the surface or transport direction
- Perform improved effective band structure analysis calculations, with no constraints on defect location, element, defect type, etc.

Dynamics Updates

- Explore the time-stamped force-bias Monte Carlo method, coupled to DFT, DFTB or force fields, as an alternative to molecular dynamics for long time-scale equilibration, deposition, amorphization, diffusion, sampling of rare events, etc., either at constant temperature or with a linear heating/cooling ramp
- Note the significantly faster runtime and improved parallel scaling of HamiltonianDerivatives and DynamicalMatrix calculations, thanks to the use of symmetries to reduce the number of displacements (also, the k-point sampling is now automatically scaled with the supercell size)
- Choose the newly added Brenner/REBO and Moliere potentials in etching and deposition simulations
- Save time by being able to restart relaxation of devices from partially optimized device configurations
- Constrain the space group in geometry optimizations of crystalline materials

Performance Improvements

- Enjoy significant memory and calculation time reductions for DFT LCAO molecular dynamics (MD) and geometry optimizations, to the point where one can now comfortably run these calculations with several hundred or even thousands of atoms
- Benefit from general performance improvements in DFT MGGA, GGA, Hybrid, and non-equilibrium Green’s function (NEGF) calculations
- Employ MPI parallelization of force-field potentials to speed up large-scale MD simulations
- Parallelize Green’s function inversion over multiple processes per contour point for reduced memory footprint
- Use the new ParallelDevicePerformanceProfile function to get advice on the best parallelization strategy (memory and speed) for NEGF calculations
- Improved performance in the GUI (LabFloor load time, NEB generation, etc.)

More Customizable Script Generator

- Enjoy a reorganized script board with better user experience
- Use the new layout for calculator widgets to focus on the most important parameters
- Save your calculator settings and workflows as templates and reuse them in future calculations

Enhanced 2D Plot Framework

- Perform advanced editing of plots, save them for further analysis, and reuse plot setups with new data
- Link and combine various plots for more insightful analysis
- Fit data to linear and other models and measure directly in graphs

Miscellaneous Updates

- Symmetrize crystal structures in the Builder based on approximate space groups, and change angle and position tolerances in crystal symmetry detection
- Take advantage of newly included packages: Pandas  and Fireworks
- Experience the benefits of Python 3, which QuantumATK is now based on


Licensing Updates

To run QuantumATK P-2019.03, you must
1.   use the Synopsys Common Licensing (SCL) software, version 2018.06 or later, and
2.   have a license key files generated on December 10, 2018 or later
Updated license key files and the latest version of SCL can be downloaded from your account on  SolvNet.


Download QuantumATK P-2019.03

If you are a customer entitled to maintenance services, you can access QuantumATK P-2019.03 and download release and installation notes directly from SolvNet.


Get a trial license

If you are not a current customer and you wish to try out QuantumATK, please apply for a free 30-day evaluation license on the Synopsys EVAL portal.

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Join us for a free webinar on  Dec 12 featuring a demonstration of the new framework in QuantumATK, Optimize Device Configuration Study Object, for simple and efficient structural relaxation of electronic devices and interfaces. Using relaxed device structures and interfaces in your simulations is important for obtaining reliable electronic properties and electrical characteristics.

The webinar will be held twice on the 12th of December:
12 December, 9 AM CET (Europe) / 1.30 pm IST (India) / 3 pm CST (China) / 5 pm KST (South Korea) / 5 pm JST (Japan)
12 December, 6 PM CET (Europe) / 12 pm noon EST (US East Coast) / 9 am PST (US West Coast)

Duration: 30 minutes (including a Q&A session).
Remember to click on the drop-down menu to choose the most convenient time for you.

Register for the webinar here

Presented by: Petr Khomyakov, PhD, Senior Application Engineer at Synopsys QuantumATK





During the webinar discover simple and accurate structural relaxations using QuantumATK:
  • Learn how to set up Optimize Device Configuration Study Object calculations based on fully-automated Bulk Rigid Relaxation (BRR) method and visualize results using the NanoLab GUI.
  • Discover how the possible expansion or contraction of the device central region in the transport direction, as well as local ion relaxation, can be taken into account. 
  • Find out how the new framework can be used to optimize the geometry of the Ag(100)/Ag(111) interface. 

You are welcome to ask questions throughout the webinar or at the end during the Q&A session.
You can learn more about the relaxation of devices using the Optimize Device Configuration Study Object in this tutorial.

Register for the webinar here

3
Join us for a free webinar on the 7th of November featuring a demonstration of the new framework in QuantumATK, Photocurrent Module, for accurate and efficient atomistic simulations of photocurrent and OCV (Open Circuit Voltage) in solar cell devices. Temperature effects have a significant impact on OCV and photocurrent, and electron-phonon scattering can be combined with the Photocurrent Module to take these effects into account.

The webinar will be held twice on the 7th of November:
7 November, 9 AM CET (Europe) / 1.30 pm IST (India) / 3 pm CST (China) / 5 pm KST (South Korea) / 5 pm JST (Japan)
7 November, 6 PM CET (Europe) / 12 pm noon EST (US East Coast) / 9 am PST (Us West Coast)

Duration: 30 minutes (including a Q&A session).
Remember to click on the drop-down menu to choose the most convenient time for you.

Register for the webinar here


Presented by: Mattias Palsgaard, PhD, Developer of the Photocurrent Module in QuantumATK
                              Ulrik Vej-Hansen, PhD, Applications Engineer at Synopsys QuantumATK Team





During the webinar discover accurate simulations of solar-cell devices with QuantumATK:
  • Learn how to set up photocurrent simulations and visualize results using the NanoLab GUI.
  • Discover how the new framework can be used together with other tools in the QuantumATK package  to further understand the behavior of devices with different properties under illumination.
  • Find out how the new framework can be useful in the search for new materials for solar cells and light emitting diodes (LEDs).

You are welcome to ask questions throughout the webinar or at the end during the Q&A session.
You can learn more about the Photocurrent Module in the tutorial on calculating photocurrent in a silicon p-n junction
and in the paper "Efficient First-Principles Calculation of Phonon-Assisted Photocurent in Large-Scale Solar-Cell Devices".

 
 
Register for the webinar here

4
Join us for a free webinar on the 4th of October featuring a demonstration of the new framework in QuantumATK, IV Characteristics Study Object, for smart and efficient modeling of device IV electrical characteristics at the atomic scale.

You can register for the webinar here.


We will first introduce the new study object framework for handling complex computational workflows. Then we will show how the IV Characteristics Study Object works as a combined framework for running multiple source-drain/gate voltage calculations, collecting, and analyzing the results. The IV Characteristics Study Object enables the calculation and analysis of the most relevant electrical characteristics of field-effect-transistor (FET) device models, including the on/off ratio, the subthreshold slope, the drain-induced barrier lowering and source-drain saturation voltage.

Presented by:  Daniele Stradi, PhD,  senior application engineer from Synopsys QuantumATK Team.

The webinar will be held twice on the 4th of October:
•   4 October, 9-9.30 AM CEST (Central European summer time) / 12.30 pm India Standard Time / 3 pm China  / 4 pm South Korea / 4 pm Japan   
•   4 October,  6-6.30 PM CEST (good time for participants from Americas)  / 12 pm (noon) US East Coast / 9 am US West Coast

Click on the drop down menu on the registration page to choose the most convenient time for you.

The duration is 30 minutes (including a Q&A session).






 During this webinar, discover efficient and smart simulations of device IV electrical characteristics with QuantumATK:

- Find out how IV Characteristics Study Object can assist you in running multiple source-drain/gate voltage calculations, collecting, and analyzing the results.  Learn from the example calculations on the model silicon-on-insulator (SOI) device and see how simulation results compare with experimental results.
-Learn how to build a device, set electrode repetitions, add gate regions, and how the new minimal electrode feature can automate the setup and repetition of the electrode.
-Learn more about the following features of the IV Characteristics Study Object:
o   Smart script restart.
o   Multilevel parallelism.
o   Seamless extension of the study with new data points.
o   Analysis module for IV characteristics.

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

You can learn more about the Study Object Concept in the QuantumATK documentation and about the IV Characteristics Study Object in the tutorial on simulating electrical characteristics for the model silicon-on-insulator (SOI) device.

You can register for the webinar here.






5
Check out the  recording and slides of our webinar highlighting the new features and functionalities of the newly released QuantumATK O-2018.06 software package for atomic-scale modeling (the full release letter can be found here).

Notice that VNL/ATK has a new name - QuantumATK. QuantumATK includes quantum mechanical methods such as DFT and semi-empirical models and the following modules: NEGF (Non-equilibrium Green's Function), ForceField, and our advance graphical user interface  NanoLab (former VNL). We are very excited as it is the first major release since we became part of Synopsys in Sep, 2017.

Presented by: Anders Blom, PhD and Umberto Martinez Pozzoni, PhD, specialists in atomic-scale simulations at Synopsys.



During this webinar, discover the following new features and functionalities of QuantumATK O-2018.06:
    • Plane-Wave simulation engine including hybrid functional HSE06
    • New pseudopotentials
    • Performance improvements for periodic and device (with Non-Equilibrium Green’s Function method) density functional theory (DFT) simulations
      Introduction to the advanced StudyObject framework to perform complex tasks such as:
                    -Device geometry optimizations
                    -IV characteristics enabling systematic variation of both, the gate-source and the drain-source voltages of a device
                    -Simulating neutral and charged point defects in bulk materials and interfaces: defect  formation energies and transition levels
    • Special Quasi-random Structure (SQS) generator for simulating alloys
    • New Builder features for building and handling your structures
    • And more new exciting features!

    Greetings,
    Synopsys QuantumATK Team

    6
    Join us for a free webinar highlighting the new features and functionalities of the “soon to be released” QuantumATK O-2018.06 (former VNL-ATK) software package for atomic-scale modeling! The webinar will take place on the 13th of June. The QuantumATK O-2018.06 will be released in the beginning of June. We are very excited as it is the first release since we became part of Synopsys in Sep, 2017.

    You can register here

    Presented by: Anders Blom, PhD and Umberto Martinez Pozzoni, PhD, specialists in atomic-scale simulations at Synopsys.

    The webinar includes live demonstration (40 min) and Q&A session (20 min):
    • 13 June, 9-10 AM CEST,
    • 13 June, 7-8 PM CEST (good time for participants from Americas).


    During this webinar, discover the following new features and functionalities of QuantumATK O-2018.06:
    -Plane-Wave simulation engine including hybrid functional HSE06
    -New pseudopotentials
    -Performance improvements for periodic and device (with Non-Equilibrium Green’s Function method) density functional theory (DFT) simulations
    -Introduction to the advanced StudyObject framework to perform complex tasks such as:
          o Device geometry optimizations
          o IV characteristics enabling systematic variation of both, the gate-source and the drain-source voltages of a device
          o Simulating neutral and charged point defects in bulk materials and interfaces: defect  formation energies and transition levels
    -Special Quasi-random Structure (SQS) generator for simulating alloys
    -New Builder features for building and handling your structures
    -And more new exciting features!

    You can register here

    Look forward to meeting you during the webinar!

    Greetings, QuantumATK Team.

    7
    Join us for a free webinar featuring a demonstration of simulating interfaces at the atomic scale using QuantumATK (former VNL-ATK).

    You can register here.

    Interfaces, such as metal-semiconductor, are becoming increasingly more important due to continued down-scaling of electronic devices. For example, the detailed understanding of the metal-semiconductor contact resistance at the atomic scale is necessary in order to tailor the contact resistance of the devices. You can learn more about simulating interfaces with QuantumATK in the  TCAD News, December 2017.

    This webinar might also be interesting to researchers/engineers in other application areas than electronics, as simulating interfaces is important when modeling batteries, solar cells and materials in general.

    Time:
    The webinar will be held twice on February, 27th:
    9 am CET (CET - Central European Time, Denmark)
    6 pm CET (good time for participants from Americas).

    The duration is 1 hour (including 15 min Q&A session).

    Presented by: Daniele Stradi, PhD and Petr Khomyakov, PhD - Senior Application Engineers from Synopsys QuantumWise.



    Discover the simulation of interfaces with QuantumATK:
    - Learn about our state-of-the-art method for simulating interfaces (Density Functional Theory + Non Equilibrium Green's Function method).
    - Create and relax the structure of the interface, dope the semiconductor.
    - Calculate electronic structure (band diagram) of the interface and the most important parameters that characterize an interface: Schottky barrier and contact resistance.
    - Perform a physically sound analysis, compare with experimental results.
    - Learn from the Global Foundries and IBM Research study of the TiGe/Ge interface and the Imec study of the TiSi/Si interface, both carried out using QuantumATK.

    Afterwards, there will be time for questions and discussion.

    For any questions about the webinar, please contact quantumatk@synopsys.com. We look forward to meeting you during the webinar!

    8
    Synopsys QuantumWise will host a free webinar on how to include electron-phonon scattering effects in large scale atomistic simulations of electronic devices using the Special Thermal Displacement (STD)-Landauer method in VNL-ATK 2017. These effects play a central role in the performance of nano-scale electronic devices, such as rectifiers and transistors.

    The webinar will be held TWICE:

    1)  December, 14th, 9 - 9.30 AM CET (Central European Time, Denmark)

    2)
    December, 14th,  8 - 8.30 PM CET (Central European Time, Denmark) - good time for participants in Americas

    Presented by: Daniele Stradi, PhD and Ulrik Grønbjerg Vej-Hansen, PhD from Synopsys QuantumWise

    This webinar is targeted to:


    - ATK users who already perform atomistic device simulations;
    - engineers/researchers who perform TCAD simulations of devices.

    We will cover:
    - why electron-phonon scattering effects play a central role in the performance of nano-scale electronic devices;
    - how and why the STD-Landauer method works (as an approximation for the current including explicit electron-phonon couplings) for including electron-phonon scattering effects and why it is so efficient;
    - how to set up, run STD-Landauer calculations and analyze results, following the case study on a silicon p-n junction: https://docs.quantumwise.com/casestudies/std_transport/std_transport.html
    - example applications of the STD-Landauer method for calculating electrical characteristics of semiconductor devices.

    Afterwards, there will be time for questions and discussion.

    After registering, you will receive a confirmation email containing information about joining the webinar. For any questions about the webinar, please contact info@quantumwise.com.


    Register for the free webinar at this link.

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