Webinars¶

List of Webinars:

Note

The webinars may still mention the name ATK-Classical, which is the outdated name for ATK-ForceField (in QuantumATK-versions 2016 and older).

New QuantumATK Release O-2019.03¶

[March 2019]

Description: The webinar 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 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)|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 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).

New Framework for IV Curve Simulations¶

[October 2018]

Description: During the webinar 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 webinar is targeted to every QuantumATK user who wants to learn more about the new features implemented in version 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: Discover fast and accurate simulations of the phonon-limited electron mobility with the atomistic parameter-free method using QuantumATK (VNL-ATK) software:

• Learn the concepts behind the Boltzmann Transport Equation (BTE) solver for including electron-phonon scattering effects and thus simulating the phonon-limited electron mobility.
• Find out how to perform BTE simulations of the phonon-limited electron mobility, obtain its dependence on carrier density and temperature using our advanced Graphical User Interface, NanoLab, coupled with Python scripting.
• Discover how to obtain good understanding of electron transport in materials.
• Learn from the example calculations of phonon-limited electron mobility for graphene, other 2D materials and metals.

Simulating Interfaces with QuantumATK¶

[February 2018]

Description: In this webinar 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 webinar 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 webinar 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
• Questions and answers

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.