List of Webinars:
- Simulation of Polymers with QuantumATK
- Simulation of Optical Properties with QuantumATK
- DFT Simulations with QuantumATK
- New QuantumATK Release P-2019.03
- Relaxation of Electronic Devices and Interfaces
- Solar-Cell Devices Including Temperature Effects
- New Framework for IV Curve Simulations
- New QuantumATK Release O-2018.06
- Simulating the Phonon-Limited Electron Mobility of Materials
- Simulating Interfaces with QuantumATK
- Electron-Phonon Scattering Effects in Large Scale Atomistic Device Simulations
- New QuantumATK Release 2017
- Introduction to Molecular Dynamics Simulations with QuantumATK-ForceField
- Atomistic Simulation of Thermal Transport Across Interfaces
The webinars may still mention the name ATK-Classical, which is the outdated name for ATK-ForceField (in QuantumATK-versions 2016 and older).
Simulation of Polymers with QuantumATK¶
Description: In this webinar 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.f
- 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¶
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¶
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¶
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¶
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¶
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¶
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¶
Description: The webinar 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
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¶
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¶
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¶
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
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¶
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¶
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.