top of page

10-Days Online Hands-on-Training

Density Functional Theory Modelling of Advanced Materials using Quantum Espresso (DFT-M_Advanced): 25 Feb. - 6 Mar. 2025

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).

    

  • 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.

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).

  • The training session is designed as per the guidelines defined by the UGC and can be used to publish Research Articles. 

  • 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 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 the 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.

Click below for Registration (Deadline Extension: 8 pm, 11th Feb. 2025, Tuesday)

Gold Quantum Dot

Anion rich CdS Nanocrystal

TiO2 Nanowire

VSe2 Bilayer

C60@Graphene Heterostructures

Gold Nanoparticle@Graphene Heterostructures

Participants List: TBA
Registration Open: 8 pm IST, 24th Feb. 2025 (Monday)

Detailed Daywise Schedule

Day 1: 25th Feb. 2025

Structural Designing of Nanocrystal (1 - 100 nm) and Quantum Dot (0.1 - 10 nm)

1. Gold Nanocluster (Variable Sizes): Spherical Shape

2. Copper Nanocluster

3. Graphite Nanocystal (Variable Sizes): Spherical Shape

4. CdSe Nanocrystal Cation or anion-rich

Day 2: 26th Feb. 2025

Monolayer Structural Designing using Vesta

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Day 3: 27th Feb. 2025

Nanowire Structural Designing

  1. Gold

  2. TiO2

  3. Pt@Pd Coreshell Nanowire

Day 4: 28th Feb. 2025

Heterostructures Structural Designing

  1. C60@Graphene Layer, CdI2@Graphene, Gold@Graphene Layer

  2. MoS2 / WSe2 Monolayer

  3. Graphene / Cu (111)

  4. Carbon Nanotube / Anatase-TiO2

Day 5: 1st March 2025

  • Pseudopotentials, Parametrization: plane wave function, kinetic energy & charge density cut-off

  • Selection of high symmetry points for SCF

  • Self-Consistent Field (SCF) calculation

  • Calculation of BAND-GAP from SCF calculation

Day 6: 2nd March 2025

Band gap computations for:

  1. Si unit cell structure

  2. n-type and p-type semiconductors

  3. Ionic crystals: BaAl2O4 etc.

  4. Organic materials: Pentacene etc.

  5. Nanoparticles: Au, Ag, MoS2 etc.

Day 7: 3rd March 2025

  • DFT Structural optimization (relax and vc-relax): doped unit cell, ionic crystals, nanocluster, monolayer

  • Optical properties calculation: Band Structure (E vs. K: Dispersion curves) Calculations for conductors, semiconductors & insulators

  • Band Gap, Direct vs Indirect Semiconductors, Density of States (DOS),

  • Spin polarised Magnetic Moment calculation

  • Calculation on NANOCLUSTER DFT code

Day 8: 4th March 2025

Photovoltaic Studies

  • Electrical Conductivity: Effective Mass Calculation from Computed Band Structure Curve, Electronic Mobility

  • Partial Density of States Calculation, Orbital contribution

Day 9: 5th March 2025

  1. Non-covalent Interaction

  2. Adsorption and Interaction Studies

  3. Molecular Dynamics (MD) Study, Vibrational modes

Day 10: 6th March 2025

  1. Simulate Powder XRD PATTERN using VESTA

Concluding Remarks

bottom of page