IISER MOHALI

Meeting Link

 

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