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Messages - Vaida Arcisauskaite

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1
Joint Webinar with IBM Research & Synopsys
Simulating Properties of Alternative Metals for Advanced Logic Interconnects

Date: 24th of June, 2020
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 here.

Join this webinar to learn more about the joint efforts of IBM Research and Synopsys and recently developed Atomic-Scale QuantumATK to TCAD Raphael FX Workflow on supporting the exploration and eventual integration of alternative metals in advanced logic interconnect technology. This work is part of the IBM Research and Synopsys collaboration on accelerating post-FinFET process development with Design Technology Co-Optimization (DTCO) innovations.

Current issues:
Scaling of semiconductor logic technologies to the 3nm node and beyond, motivates the evaluation of new metals for the power rails and signal wires. The purpose is to mitigate the rising impact of interconnect parasitics on performance.
The current solution which is based on copper and a barrier metal shows a significant rise in resistivity as conductor widths decrease, and eventually leads to lower performance and higher IR drop.

Participate and gain insights on:

-How to simulate vertical resistance in vias, i.e., interfaces between various conductor, adhesion liners, wetting, and diffusion layers.
-How to efficiently evaluate resistance due to scattering at grain boundaries (GBs) in metals by using Sentaurus Materials Workbench (SMW) under QuantumATK. 
     -SMW automates key tasks including easily building and relaxing a large set of GBs, calculating GB reflection coefficients, and GB resistivity for different average grain sizes.
-How the results from SMW can be automatically incorporated into the TCAD Raphael FX simulations
     -For handling extraction of interconnect resistance and capacitance of complex process structures.

Presented by: 
•   Timothy Philip, PhD, Research Staff Member for IBM Research
•   Troels Markussen, PhD, Senior R&D Engineer for Synopsys QuantumATK
•   Shela Aboud, PhD, R&D Engineer for Synopsys TCAD

Audience with atomic-scale, TCAD, and technology development experiences, especially in working with advanced logic processes, will greatly benefit by attending.
You are welcome to ask questions throughout the webinar or at the end during the Q&A session.

Register here.

2
Webinar: Simulation of Polymers with the QuantumATK Platform

Date: 14th of May, 2020
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)
Please click on the drop-down menu to choose the most convenient time for you.

Register here.
 
Join us for a webinar exploring the world of polymer simulations with the QuantumATK platform . Polymer simulation tools in QuantumATK are used to design polymers with improved thermo-mechanical, thermal conductivity and optical properties within R&D of areas such as photoresist, transparent polymers and polymers used for tire and insulation industries.

•   See in action how easy it is to build and equilibrate representative polymer models using an automated polymer building workflow. Control variables such as tacticity, chemical composition and the inclusion of plasticizers, particles and surfaces to produce specific structures tailored to different problems.

•    Learn how QuantuamATK can be used to estimate properties of polymer systems using highly scalable molecular dynamics (MD) simulations. Calculate important properties such as glass transition temperature, elastic moduli, and thermal transport.

•   Discover how the polymer analysis tools within QuantumATK can rapidly provide insight into the behavior of different polymer systems.

•   Find out how accurate density functional theory (DFT) calculations can be incorporated into polymer simulations to describe properties related to electronic structure, such as the optical spectrum.

Presenter:
Brad Wells, PhD
Senior Applications Engineer
Synopsys QuantumATK Product Group

Though this webinar is targeted to researchers with atomic-scale modeling experience, attendees without such experience can also get an overview of how such simulations can be used to design polymers. You are welcome to ask questions throughout the webinar or at the end during the Q&A session.

Register here.

3
On March 9, 2020, we have released a Service Pack QuantumATK Q-2019.12-SP1 (bugfix update).

If you are a customer entitled to maintenance services, you can access QuantumATK
Q-2019.12-SP1 and download release notes directly from
SolvNetPlus.
 
Fixed Bugs

Density Functional Theory
-No informative message is shown when the FTT grid for the local exact exchange
potential is not large enough to fit all reciprocal lattice vectors in DFT hybrid plane wave simulations.

Analysis Objects
-Parallel execution hangs for automatic band selection in electron phonon coupling.
-Mobility isotropic mode crashes if configuration is not updated.
-Parallel execution of mobility for polarized calculations could fail in data collection.

Ion Dynamics
-Geometry optimization behaves unexpectedly after restart when using a rigid body
constraint.
-No informative error message is shown when classical molecular dynamics
simulations with the TremoloX calculator crash due to diverging temperature.

Non-Equilibrium Green’s Function (NEGF) Method for Device Simulations
-The detection mechanism for transverse electrode repetitions in NEGF self-energy
simulations fails to detect repetitions when a perfectly repeated bulk configuration
has perturbations of the order of 1e-6 Å.


NanoLab GUI
-The overlapping atom check button in the builder crashes NanoLab on Windows
operating systems.
-In the script generator, the k-point sampling widget used to set up nudged elastic
band simulations does not correctly translate the density to a sampling.
-Tiny graphics issues when changing projects, opening and closing NanoLab on
 Windows operating systems.
-NanoLab raises an error when it cannot reach a server to check new versions of
QuantumATK behind firewalls.
-QuantumATK uninstaller does not always remove all files after multiple users run
NanoLab.


Sentaurus Materials Workbench
-Cannot run defect lists with phonon contributions when the zero charge state is absent.
-Improved grain boundary scattering  calculations in parallel.



Find more information about  the main QuantumATK Q-2019.12 release here.

4
Scientific software developer position open in Copenhagen, Denmark

Synopsys is seeking a scientific software developer for our QuantumATK  development team in Copenhagen.

Apply here

Location
DENMARK - Copenhagen

Job Description and Requirements
Synopsys is seeking a scientific software developer for quantum simulation applications for our development team in Copenhagen, Denmark. You will be part of our team of world leading experts in atomic-scale simulations who are developing the QuantumATK software. Your job will be to implement and verify new modules to be used by our many industrial and academic users. The tasks require extensive experience with quantum simulations of solid-state systems, in particular density functional theory and talent for software development.
We are looking for a talented individual with strong competences in the areas

Quantum simulations
-Personal experience with solid state quantum codes
-Strong general background in solid state physics
-General programming skills, in particular Python and c++
-Excellent written and oral communication skills in English
 
The successful applicant
-Is an outstanding individual with strong competences in programming or atomic-scale modelling
-Has a broad set of skills and is ready to apply them to whatever task assigned
-Is dedicated with focus on getting the job done without sacrificing quality
-Is a team player
-Enjoys communicating and helping other people
-Has a positive mindset and is motivated by challenging projects
-Is self-motivated and takes responsibility and initiative
 
Synopsys offers you
-A challenging and dynamic work environment
-A role in cutting-edge nanotechnology
-Highly competent and motivated team members
-To be part of a company with a strong growth and a high potential
-To see a direct impact of your work
-Attractive salary package

Apply here

5
One Fully Funded Ph.D. Studentship Available at UCL, London

The Department of Physics and Astronomy, UCL and Synopsys are seeking applications from enthusiastic PhD candidates interested in carrying out fundamental research using quantum mechanical methods in collaboration with an industrial partner. This 3.5 years PhD project will be carried out in the group of Prof. Alexander Shluger at the Department of Physics and Astronomy, UCL in collaboration with Synopsys, the global leader in software for design and verification of microelectronic devices. It will focus on modeling the effects of defects in materials on degradation and dielectric breakdown in nano-electronic devices for future green technologies and artificial intelligence.

Project Overview
The power consumption and reliability of modern nano-electronic devices, such as transistors and memory cells, strongly depend on the defects present in the insulator and at the metal-insulator interface. This PhD project will use computational modelling tools developed at UCL and by the Synopsys QuantumATK team to understand causes of degradation of devices at atomistic level and predict ways of improving their reliability and power consumption. This will involve developing novel methods for modelling the structure and properties semiconductor/insulator/metal interfaces based on atomistic modelling and Density Functional Theory.

Candidate's Profile
Highly motivated candidates from Physics, Chemistry or Materials Science Departments are strongly encouraged to apply for this post. Please note that, due to funding restrictions, only UK citizens and EU citizens who studied in the UK over the last 3 years are eligible for this studentship. The PhD training and research will be carried out at UCL and the London Thomas Young Centre. The starting date of the project is on September 28, 2020.

Application
The closing date for applications is 31st March, 2020. Evaluation of applications will commence immediately, and will continue until the position is filled. Applications and inquiries regarding the vacancy can be made to a.shluger@ucl.ac.uk  (Tel: +44 (0)20 7679 1312).

6
Three Fully Funded Industrial Ph.D. Studentships Available

The Device Modelling Group at the University of Glasgow, IBM Research Zurich and Synopsys QuantumATK are looking to appoint three Early Stage Researchers to work in the framework of the Marie Skłodowska-Curie European Industrial Doctorate Network on the ‘Defect Simulations and Material Growth of III-V Nanostructures – European Industrial Doctorate’ project.

To apply and learn more.

Project Overview
There is a great interest in integrating compound semiconductors either monolithically or heterogeneously on silicon to exploit their complementary properties. Particularly to exploit the direct bandgap of III-Vs for opto-electronic devices densely integrated with CMOS. In this project we will address the challenges associated with the formation of defects and material growth in compound semiconductors such as III-Vs as well as their impact on device performance. Defects may be exploited in the development of novel devices, but more often we wish to mitigate their deteriorating impact on electro-optic device performance, by growth and materials optimization.

Candidates’ Profile
Three candidates with a master’s degree in physics, engineering or chemistry with knowledge of solid-state physics, materials science or electrical engineering and with an outstanding academic record. The candidates must be fluent in English, have good communication skills and be able to navigate in an international environment.

Individual Projects
ESR1 will mainly focus on aspects related to III-V materials epitaxial growth on silicon, TEM analysis and development of a machine learning algorithm for defect classification. Development of simulation framework to model the electronic and optical properties of individual defects.
Employment: IBM Research Zurich (Switzerland) (22 Months) & University of Glasgow (UK) (14 Months).

ESR2 will explore the role of defects in the context of opto-electronic device performance, this will be done first via simulation where optimized designs will be developed, and later these will be fabricated by the ESR at IBM.
Employment: University of Glasgow (UK) (14 Months), IBM Research Zurich (Switzerland) (22 Months)

ESR3 will develop theoretical models which will describe the complexity of the material growth process and defect formation in III-V materials. Those models will be implemented in state-of-the-art QuantumATK commercial simulation framework.
Employment: University of Glasgow (UK) (12 Months), Synopsys QuantumATK (Denmark) (24 Months)

Application

 Please send your application as a .pdf file, including the following documents:
-Curriculum Vitae, Official transcripts, 2 Reference letters
ESR1 & ESR2: Dr. Vihar Georgiev, Vihar.Georgiev@glasgow.ac.uk, Dr. Kirsten Moselund, kmo@zurich.ibm.com and Marilyne Sousa, sou@zurich.ibm.com
ESR3: Dr. Vihar Georgiev, Vihar.Georgiev@glasgow.ac.uk, Søren Smidstrup, soren@synopsys.com

To apply and learn more.

7
News and Announcements / Open position: Senior GUI developer
« on: February 14, 2020, 11:50 »
Open Position: Senior GUI Developer


Synopsys is seeking a senior GUI developer for our QuantumATK NanoLab development team in Copenhagen.

Apply here

Location
DENMARK - Copenhagen

Job Description and Requirements

QuantumATK NanoLab delivers a unique user-friendly interface to a leading atomic-scale modelling tool used for R&D within electronics, materials science, and chemistry. The user base is rapidly expanding and we are seeking an experienced individual with a passion for GUI development and a talent for designing innovative user experiences. As part of our international team of world leading experts in quantum physics and materials simulations, you will contribute to the creation of intuitive workflows and push the limits of our in-house developed 3D-graphics engine.

We are looking for a talented individual that
-possesses strong competences within user-friendly GUI design and usability;
-is experienced with Qt;
-has solid programming skills: in particular Python and C++;
-has excellent written and oral communication skills in English.

The successful applicant
-is an outstanding individual with strong competences in programming or atomic-scale modelling;
-has a broad set of skills and is ready to apply them to whatever task assigned;
-is dedicated with focus on getting the job done without sacrificing quality;
-is a team player;
-enjoys communicating and helping other people;
-has a positive mindset and is motivated by challenging projects;
-is self-motivated and takes responsibility and initiative.

Synopsys offers you
-a challenging and dynamic work environment;
-a role in cutting-edge nanotechnology;
-highly competent and motivated team members;
-to be part of a company with a strong growth and a high potential;
-to see a direct impact of your work;
-an attractive salary package.


Apply here

8
Webinar: Simulation of Optical Properties with the QuantumATK Platform


Date: 19th of February, 2020
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: 12 pm EST (US East Coast) / 9 am PST (US West Coast)/ 6 pm CET (Europe)
 
Duration: 30 minutes (including Q&A session)
 
Please check on the drop-down menu to choose the most convenient time for you.

Register here

Join us for a webinar to discover a wide range of optical and electro-optical analysis tools for bulk, 2D materials and nanowires available in QuantumATK. These tools are of paramount importance when characterizing emerging materials, extracting information about vibrational, and chemical properties, inhomogeneities, strain, crystallinity, electron-phonon coupling and anharmonicities in a local environment, and detecting different structural phases.

  -See in action how easy it is to set up and perform optical and electro-optical analysis calculations of
           -Raman spectrum: either polarization dependent for one or multiple angles between incoming and scattered light, or polarization averaged spectrum
           -Infrared spectrum
           -Refractive indices, extinction coefficients, reflectivity, susceptibility, optical conductivity
           -Optical spectrum including a possibility to calculate an intraband contribution for metals
           -Second order susceptibility
           -Electro-optical tensor

  -Learn how to conveniently resolve different phonon contributions to optical properties, investigate the importance of ionic contribution to optical properties in polar materials and the effect of electron-phonon coupling
  -Discover how you could use the intuitive NanoLab GUI to plot and analyze results from optical property simulations
 
Learn more about calculating optical properties with QuantumATK here:
  - Optical Spectrum
  - Raman Spectrum

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

Presenter
Tue Gunst, PhD
Senior Applications Engineer
Synopsys QuantumATK Product Group

Register here

9
Webinar: New QuantumATK Q-2019.12 Release: Highlights of New Features and Functionalities

Join us for a webinar highlighting the new features, functionalities, and improvements in the QuantumATK Q-2019.12 software package for atomic-scale modeling of materials, nanostructures, and nanoelectronics devices! 
The QuantumATK Q-2019.12 version was released on Dec 9, 2019.


Date: 18th of December, 2019
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: 12 pm EST (US East Coast) / 9 am PST (US West Coast)/ 6 pm CET (Europe)
Duration: 45 minutes (plus 15 min Q&A session)

Register for the webinar here.

During this webinar, discover, among other new features:

Density Functional Theory (DFT) and Analysis Objects Updates
•   Updated plane-wave calculator with PAW+HSE and significantly improved performance
•   Extremely efficient HSE band structure calculations using a k·p expansion method
•   Wide range of new optical and electrooptical analysis tools, including Raman spectrum, intraband contribution, polar LO/TO splitting, second order susceptibility, and infrared spectroscopy
•   Gilbert damping simulations describing spin dynamics of magnetic systems

Dynamics Updates
•   Added possibility to record “measurements” at high frequency during molecular dynamics (MD), and other improvements to plotting MD trajectories
•   Greatly improved parallel scaling of force-field potentials to speed up large-scale MD simulations
•   Advanced tools for building and equilibrating polymer melts, calculating thermo-mechanical and other properties for polymer engineering
 
NanoLab GUI Updates
•   Upgraded move tool in the Builder
•   Enhanced 2D plotting framework
•   Improved Job Manager layout and possibility to submit multiple jobs using specific job settings
•   New Report generator tool for easily extracting, analyzing, and plotting data obtained from a large number of simulations

Register for the webinar here.

10
We are very pleased to announce QuantumATK Q-2019.12! The latest version of the QuantumATK atomic-scale modeling platform includes many new exciting features and performance improvements.
 
Join us for the webinar on the new QuantumATK Q-2019.12 release on Dec 18. 

Density Functional Theory (DFT) and Analysis Objects Updates
-Significantly improved performance of the DFT plane-wave (PW) calculator with Norm-Conserving PseudoPotentials and Projector Wave Augmented (PAW) method
-Better PW defaults and support of more analysis objects
-Unique restarting options where PW calculations can be initialized from a DFT-LCAO calculation, enabling fast multi-model simulations
-Implemented PAW-HSE and extremely efficient HSE band structure calculations using a k·p expansion method
-Wide range of new optical and electrooptical analysis tools, including Raman spectrum, intra-band contribution, polar LO/TO splitting, second order susceptibility, and infrared spectroscopy
-Gilbert damping simulations describing spin dynamics of magnetic systems
-Improved mobility and electron-phonon scattering capabilities, such as significantly reduced computational cost due to inclusion of symmetries of the Brillouin zone and implementation of two new approximate methods for computing resistivity

Dynamics Updates
-Added possibility to record “measurements” at high frequency during molecular dynamics (MD), and other improvements in plotting MD trajectories
-Two new analysis objects, specific heat capacity and glass transition temperature, which can be obtained from MD trajectories
-New type of MD simulating stress response when a system is strained
-Predefined ForceField-MD and DFT-MD workflow templates to reduce time in setting up simulations

Polymer Simulation
-Use-friendly tools for building polymers, such as thermoplastics, linear homo- and co-polymers, polymer melts, polymers with embedded molecules, nanoparticles and surfaces
-Variety of newly implemented polymer equilibration methods, such as force-capped-equilibration for initial equilibration, single-chain mean field (SCMF) method, and 21 steps polymer equilibration study object
-Support for the Dreiding and OPLS-AA force fields
-Variety of polymer simulation tools for calculating thermo-mechanical and other properties for polymer engineering; including MD in the NVE, NVT, and NPT ensembles, time-stamped force-bias Monte Carlo for longer timescales and non-equilibrium momentum exchange for modelling heat transfer in polymers

Performance Improvements
-Performance improvements of DFT and semi-empirical NEGF calculations, such as parallelization over left/right electrodes and the introduction of transverse electrode repetitions, enabling simulations of electron transport properties of even larger devices
-Optimized DFT-LCAO stress calculations for optimizing geometry and performing MD simulations
-Faster DOS and PLDOS simulations with MPI-parallelization
-Greatly improved parallel scaling of force-field potentials to speed up large-scale MD simulations

NanoLab GUI Updates
-Upgraded move tool in the Builder, enabling easy translation, rotation, and alignment of your system, and new scripting builder functions for cleaving and interface builder
-New builders, such as grain boundary builder, Heusler builder for alloys, Packmol builder plugin upgrade for creating amorphous configurations
-Redesigned Job Manager layout and possibility to submit multiple jobs using specific job settings
-New Report generator tool for easily extracting, analyzing, and plotting data obtained from a large number of simulations
-Enhanced 2D plotting framework to customize your plots and plot quantities along with the animation, apply smooth rolling average to show clear trend in the data and export plot data to text

Sentaurus Materials Workbench Updates
-Strengthened link between ab-initio simulations with QuantumATK and TCAD workflows with Sentaurus Materials Workbench;  both tools supported via Python scripting language and the NanoLab graphical user interface
-New and improved features for studying point defects, complex defect clusters and their migration in crystalline and amorphous materials; extracted diffusivity parameters can now be more broadly used in TCAD tools
-New tools enabling building and relaxing grain boundaries (GBs), and subsequently calculating resistance, specific resistivity, and reflection coefficients at metal GBs, which can now be further applied in modeling of metal conductivity with Raphael
-Better user control on creating optimized multilayered crystalline/amorphous materials with low strain
-Fully working implementation for fitting DFT band diagrams of wires and slabs into k·p and effective mass models, thus offering a complete flow from ab-initio to a Sentaurus tool (sband)

Get QuantumATK Q-2019.12
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 .

Licensing Updates
To run QuantumATK Q-2019.12, customer must use the Synopsys Common Licensing (SCL) software, version 2018.06-SP1 or later.
License key files and the latest version of SCL can be downloaded from your account on SolvNet .

11
Join us for a webinar to discover how to perform accurate and reliable density functional theory (DFT) simulations with the QuantumATK platform.

Register for the webinar here.


The webinar will be held twice on the 11th of September, 2019:
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: 45 minutes (plus 15 min Q&A session)
Remember to click on the drop-down menu to choose the most convenient time for you.

Presented by: Vaida Arcisauskaite, PhD, Senior scientific communication specialist  and Umberto Martinez, PhD, Business Development Manager,  Synopsys QuantumATK

During the webinar:
-See in action how easy it is to perform DFT simulations using NanoLab GUI in QuantumATK: build structures, access databases, set up calculations, submit and run jobs, visualize and analyze results using advanced post-processing capabilities, and prepare high quality figures for your publications.
-Learn how to perform accurate and reliable DFT simulations by optimizing geometry, considering methods for obtaining accurate band gaps, and converging electronic structure properties with respect to the number of k-points, density mesh cut-off, pseudopotentials, and basis sets.
-Discover how you could benefit from being able to shift seamlessly from LCAO basis sets (DFT-LCAO) to plane-wave basis sets (DFT-PlaneWave) within one framework, and, thus, easily adjust and test tradeoffs between speed and accuracy.
-Find out which systems (crystalline, amorphous materials, surfaces, interfaces, devices, etc.) and which material properties could be simulated with DFT in QuantumATK.

Register for the webinar here.

12
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.

13
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

14
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

15
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.






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