IISER MOHALI

Here’s what we will talk about basically- 

Presentation covering the following topics:

Ø  Introduction to QuantumATK Software.

QuantumATK – Atomistix Toolkit
Virtual Nanolab –GUI
atkpython

Ø  Simulators in QuantumATK

DFT (LCAO)
DFT (Plane-Wave)
Semi-Empirical (Extended Huckel)
Semi-Empirical (Slater Koster)
Classical Potentials
(NEGF) Non Equilibrium Green Function
General Work-Flow in QuantumATK
Application Areas
Benefits Of the QuantumATK
Computable Characteristics
Advanced Analysis
Published Scientific Papers
Advantage of parallelization
a partial list of Clients
Features and updates in latest version 2022.12

 

Demonstration covering following examples:

Learn to import
Crystals from inbuilt Database lib., and Online database
Geometry import using files (i.e *.xyz, *cif, *car etc)
Learn to build
Crystal using Crystal builder
Molecule using Molecular builder
Graphene i.e Single layer, Double layer, Triple Layer etc
Nanosheet.
Nanoribbon
Nanotube.
Magnetic Tunnel Junction
Metal/Semiconductor Interfaces.
Nanowires.
Nanostructured materials.
Alloy formation.
Amorphous materials.
Supercell builder.
Device builder
Two terminal Device
Three Terminal Device
A device with Dielectric region
P-N doping




Calculation of

Band Structure
Density of States
Electron Density
Fat Band Structure
Complex Band Structure
Projected DOS
Optical Properties.
Learn to set up Transport Properties
I-V Curve
Spin Current
Conductance
Tunnel Magnetoresistance
Transistor Characteristics
Transmission Spectrum
Transmission Pathway
Transmission Eigen States and Eigenvalues