# Webcasts¶

Note

The webcasts may still mention the name ATK-Classical, which is the outdated name for ATK-ForceField (in QuantumATK-versions 2016 and older).

## Modeling and Simulation of Polymers with QuantumATK¶

[Sep 2021]

Description: Discover tools for building and simulating thermoset polymers with cross-linked or 3D network structures, such as thermoset polymers for the manufacturing applications and rubber-like polymers for tire industry.

• See in action how easy it is to use the crosslinking reaction tool in QuantumATK for building thermoset polymers which form cross-linked or 3D network structures, such as epoxy/amine systems and rubber-like crosslinked polymer systems. Learn how to estimate properties of the curing process such as gel point and shrinkage.
• Check how to use user-friendly set-up of bonded potentials, including the OPLS, Dreiding and UFF potentials. Investigate the possibility to edit all potential terms and combine bonded and conventional potentials in the GUI for more accurate simulations of polymer-inorganic and polymer-nanoparticle interfaces.
• Learn how QuantuamATK can be used to simulate glass transition temperature, elastic moduli and thermal transport using highly scalable molecular dynamics (MD) simulations. These include support of united atoms to speed up simulations by folding hydrogen atoms into their attached carbon atom.
• Discover the Polymer Analyzer, which can be used to plot end-to-end distances, free volume, polymer segments, molecular order parameters, and radius of gyration.

## Machine-Learned ForceFields¶

[August 2021]

Description: As availability of conventional force fields and their accuracy is limited for modeling complex systems, QuantumATK introduces Machine-Learned Force Fields, Moment Tensor Potentials (MTPs), which can simulate realistic structures of complex multi-element crystalline, amorphous, liquid materials and interfaces, defect and dopant migration barriers, thermal transport, at nearly the same accuracy as ab-initio, but 100-1000x faster. Join this free Synopsys webinar to discover how you could benefit from one of the most accurate and efficient Machine-Learned Force Fields on the market.

• Discover how to use automated training, simulation, and validation workflows, enabling users to develop and use MTPs for new materials.
• Learn from case studies in advanced semiconductor logic and memory modeling and development.
• Run simulations using MTP in QuantumATK-ForceField.
• Set up a workflow to generate ab-initio training data, train MTPs, validate the results, and optimize hyperparameters.
• 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.

## New QuantumATK Release S-2021.06¶

[June 2021]

Description: The webcast is targeted to every QuantumATK user who wants to learn more about the new features implemented in version 2021.06 of our atomic-scale modeling platform. In particular, we will cover:

• Machine-Learned Force Fields, Moment Tensor Potentials (MTPs), to overcome the limitations of availability and accuracy of conventional force fields to model complex systems.
• Dielectric dependent hybrid DFT HSE06 method for fast and highly accurate electronic properties of materials, interfaces, and gate stack structures comprised of multiple layers with different band gaps.
• More accurate band diagrams and device I-V characteristics with HSE06-NEGF methodology and on-state calculations using Neumann boundary conditions.
• New magnetic properties such as Heisenberg exchange coupling, exchange stiffness, and Curie temperature.
• Surface process simulation tools to streamline parameter screening for optimizing yield in ALD and ALE processes and find ideal reactants and optimal reaction conditions through thermochemical selectivity analysis.
• Accelerated molecular dynamics with force-bias Monte Carlo method, now with pressure control, to sample rare events and unlock slow mechanisms.

And many more new features and performance improvements for industry-leading atomic-scale modeling of

• Complex Semiconductor Materials, Interfaces and Gate Stacks
• 1D and 2D-Material Based FETs
• Novel Memories
• Surface Processes
• Battery Materials and Interfaces
• Polymers

## Atomistic Simulations of Defects and Dopants¶

[March 2021]

Description: 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.

• 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.
• Comprehensive characterization of extrinsic (dopants) and intrinsic charged point defects and complex defect clusters in bulk materials and interfaces
• Defect diffusion in crystalline and amorphous materials
• 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

## New QuantumATK Release R-2020.09¶

[September 2020]

Description: The webcast is targeted to every QuantumATK user who wants to learn more about the new features implemented in version 2020.09 of our atomic-scale modeling platform. In particular, we will cover:

• 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.
• Nuclear magnetic resonance (NMR) simulations of molecules and solids.
• 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.
• State-of-the-art new molecular builder.
• Tool for generating good starting interface geometries.
• User-friendly framework for setting up, submitting and analyzing large number of simulations.
• 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.

## IBM Research & Synopsys: Alternative Metals for Advanced Logic Interconnects¶

[June 2020]

Description: 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.

• Scaling of 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.
• Simulate vertical resistance in vias, i.e., interfaces between various conductor, adhesion liners, wetting, and diffusion layers.
• Efficiently evaluate resistance due to scattering at grain boundaries (GBs) in metals by using Sentaurus Materials Workbench (SMW) under QuantumATK.
• Automatically incorporated SMW results into the TCAD Raphael FX simulations.

## Simulation of Polymers with QuantumATK¶

[May 2020]

Description: In this webcast we explore the world of polymer simulations with the QuantumATK platform. Polymer simulation tools in QuantumATK can be 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 QuantumATK 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.

## Simulation of Optical Properties with QuantumATK¶

[February 2020]

Description: 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.

## DFT Simulations with QuantumATK¶

[September 2019]

Description: Discover how to perform accurate and reliable Density functional Theory (DFT) simulations with the QuantumATK platform.

• 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.

## New QuantumATK Release P-2019.03¶

[March 2019]

Description: The webcast is targeted to every QuantumATK user who wants to learn more about the new features implemented in version 2019.03 of our atomic-scale modeling platform. In particular, we will cover:

• MetaGGA SCAN functional
• Time-stamped force-bias Monte Carlo method
• Significant performance improvements for DFT and NEGF simulations, in particular for ion dynamics (MD, geometry optimizations, dynamical matrix)
• MPI parallelization of most force-field methods
• New and more customizable Script Generator for setting up simulations
• Enhanced 2D plot framework for advanced editing of plots, measuring in graphs, creating combined plots, and reusing plots setups with new data
• New analysis objects for magnetic anisotropy energy, partial electron density, surface band structure, eigenvalues
• Projector-Augmented Wave (PAW) method (beta version) for DFT-PlaneWave
• Runtime environment updated to Python 3
• And more new exciting features!

## Relaxation of Electronic Devices and Interfaces¶

[December 2018]

Description: 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. During the webcast 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)|Au(111) interface.

## Solar-Cell Devices Including Temperature Effects¶

[November 2018]

Description: 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. During the webcast 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).

## New Framework for IV Curve Simulations¶

[October 2018]

Description: During the webcast we 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.

## New QuantumATK Release O-2018.06¶

[June 2018]

Description: The webcast is targeted to every QuantumATK user who wants to learn more about the new features implemented in version O-2018.06 of our atomic-scale modeling platform. In particular, we will cover:

• 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!

## Simulating the Phonon-Limited Electron Mobility of Materials¶

[May 2018]

Description: In this webcast we describe how to effectively perform simulations of interfaces at the atomic scale using QuantumATK (former VNL-ATK).

• Learn about our state-of-the-art method for simulating interfaces (DFT + NEGF).
• Create and relax the structure of the interface, dope the semiconductor.
• Calculate electronic structure and parameters of the 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.

## Electron-Phonon Scattering Effects in Large Scale Atomistic Device Simulations¶

[December 2017]

Description: In this webcast we describe how to include the electron-phonon scattering effects in large scale atomistic device simulations using the Special Thermal Displacement (STD)-Landauer method. These effects play a central role in the performance of ultra-scaled electronic devices, such as rectifiers and transistors.

## New QuantumATK Release 2017¶

Highlights of New Features and Functionalities

[August 2017]

Description: The webcast is targeted to every QuantumATK user who wants to learn more about the new features implemented in version 2017 of our atomic-scale modeling platform. In particular, we will cover:

• Important changes and highlights in QuantumATK 2017
• Performance improvements
• New methods for band gaps
• Wigner-Seitz approximation for large supercells
• Demo: Fat band structures and projected density of states (Local job manager)
• Demo: Fermi surface analysis (Remote job manager / QuantumATK on-demand)
• Demo: New functionality in the Builder
• Demo: Connection to external databases
• New features related to electron-phonon coupling calculations

## Introduction to Molecular Dynamics Simulations with QuantumATK-ForceField¶

[January 2017]

Description: An introduction to Molecular Dynamics (MD) simulations using QuantumATK and ATK-ForceField. In a short introductory lecture (30 minutes) you will learn about the basic underlying physics, different simulation techniques, and what you can do with MD simulations. In the following hands-on-session (one hour), you will be guided to set up and run your own MD simulations.

## Atomistic Simulation of Thermal Transport Across Interfaces¶

[February 2017]

Description: In a short lecture (30 minutes), you will learn the basic concepts of thermal transport. We will particularly focus on Non-Equilibrium Molecular Dynamics (NEMD) and phonon transmission based on Non-Equilibrium Green’s Functions (NEGF), which will be used in the following hands-on session (1 hour). Here, you will be guided through practical examples on how to simulate the thermal conductance across a grain boundary in silicon.