Upcoming Online Hands-on-Training

Density Functional Theory Modelling of Advanced Materials using Quantum Espresso (DFT-M_Advanced): 1-10 July 2024

Introduction

We are glad to announce a 10-Days Online FDP/Workshop (Hands-on-Training) program on DFT Modelling of Advanced Materials [DFT-Advanced] (using Free Software Tools: Quantum Espresso & Vesta) for the 2nd Batch of Participants.

In recent years, major scientific and industrial interest has been attracted to the multiscale structures involving nanoparticles, thin films, monolayers, etc, and their structure-property relationships. The need for such novel materials demands understanding the changes in structural and dynamical properties caused at the microscopic level.

Electronic structure calculations from Density functional theory (DFT) are a well-established approach for predicting a large range of material properties. Not surprisingly, many advances have been made in theoretical models and simulation approaches to predict electronic structure, optical behavior, and magnetic & mechanical properties.

Gold Quantum Dot

Anion rich CdS Nanocrystal

TiO2 Nanowire

VSe2 Bilayer

C60@Graphene Heterostructures

Gold Nanoparticle@Graphene Heterostructures

Detailed Daywise Schedule

Click Here for Registration

Day 1: 1st July 2024

Designing of Nanocrystal and Quantum Dot

1. Gold Nanocluster (Variable Sizes): Spherical Shape

2. Copper Nanocluster

3. Graphite Nanocystal (Variable Sizes): Spherical Shape

4. CdSe Nanocystal Cation or Anion rich

Day 2: 2nd July 2024

Monolayer Designing using Vesta

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Day 3: 3rd July 2024

Nanowire Designing

Gold
TiO2
Pt@Pd Coreshell Nanowire

Day 4: 4th July 2024

Heterostructures Designing

C60@Graphene Layer, CdI2@Graphene, Gold@Graphene Layer
MoS2 / WSe2 Monolayer
Graphene / Cu (111)
Carbon Nanotube / Anatase-TiO2
Cubic CsPbBr3 (001) / Cubic Au (001)
MAPbI3 (110) / Graphene

Day 5: 6th July 2024

Multilayer Designing & Slab Modelling

Bi2Se3 Bilayer
CdSe 4 layers
V2O5 Bilayer
Pt (111) 8 Layers
Perovskite
CoP (111), CoP (001), SiO2 (111), ZrO2 (111)

Day6: 6th July 2024

Build Stacking Fault
Doping of [001] Aluminium Nitride
Zeolite Framework Supercell
Hydrogen Passivation of Surface
Lithium-Ion Multi-Layer Graphene

Day 7: 7th July 2024

Photovoltaic Studies

Electrical Conductivity: Effective Mass Calculation from Computed Band Structure Curve, Electronic Mobility
Partial Density of States Calculation, Orbital contribution

Day 8: 8th July 2024

Non-Covalent Interaction

Adsorption and Interaction Studies
Molecular Dynamics (MD) Study, Vibrational modes

Day 9: 9th July 2024

Simulate Powder XRD PATTERN using VESTA
Adsorption and Interaction Studies
Photocatalytic Studies

Day 10: 10th July 2024

Charge Transfer Studies using Multiwfn Analyzer

Concluding Remarks

Salient Features

The Hands-on-training Program is planned for Faculty (FDP Completion Certificate), Post-docs, Research Scholars, and post-graduate students (Certification of Training completion).
Training Session is designed as per the guidelines defined by the UGC and can be used for Research Articles publication.
The links to download the required free software for training will be provided. We understand the Academic schedules of participants so complete lecture recordings will be given to all participants.

Hands-on-Training sessions will be taken via online mode, Lecture Mode: English
e-certificates will be provided to all registered participants (subjected to minimum 4/10 attendance as per UGC guidelines)
Training will be provided on Windows Operating system
Programming and coding knowledge is not required for above Hands-on-Training.
On successful Registration, an automated email will be sent to confirm your participation.