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10-Days Online Hands-on-Training

Density Functional Theory(DFT) Modelling of Advanced Material

(Nanoparticles, Quantum Dots, Layered Structures, Core-Shell NPs, Nanowires, Solid State Materials)

Electronic, Optical, Surface Adsorption, Photovoltaic, and Diffraction Studies

using Quantum Espresso (DFT-Advanced)

8 Apr. - 17 Apr. 2025

Morning Batch: 10:00 AM – 11:00 AM IST Or Evening Batch: 8:00 PM – 9:00 PM IST

[Online Live Sessions along with Complete Recordings]

Speaker: Dr. Nikhil Aggarwal [Ph.D. Chemical Science, IIT Madras; M.Sc. (D.U.) & B.Sc. (DU)]

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: 8 pm, 7th March 2025, Monday)

Gold Quantum Dot

Anion rich CdS Nanocrystal

TiO2 Nanowire

VSe2 Bilayer

C60@Graphene Heterostructures

Gold Nanoparticle@Graphene Heterostructures

Participants List: Updated 1st April 2025
Registration Deadline: 8 pm, 7th April 2025

No
Order number
First Name
Last Name
Academic Status
Present University/ Industry enrolled
State, Country
1
2XGH-8S4Z-4HK
Nidhi
Garg
Post doctorate
IIT KANPUR
Uttar Pradesh
2
2XGJ-W0S7-J5G
Debashis Sing
Mura
Research Scholar
IISc
Karnataka
3
2XGQ-53W6-K61
Navdeep
Srivastava
Research Scholar
Indian Institute of Technology
India
4
2XGQ-NFD2-JVJ
Nagalingam
K
Research Scholar
NIT TIRUCHIRAPALLI
TAMILNADU , INDIA
5
2XGT-KJM7-KFM
Abraham
AYIRWANDA
Research Scholar
University of Nairobi
Kenya
6
2XGT-S44H-HHL
Archana
S
Research Scholar
National Institute Of Technology, Surathkal
India
7
2XH5-67L8-Z45
Srikanth
Voona
Scientific Officer
Homi Bhabha National Institute
India
8
2XH8-VTWM-BR7
TANVEER
HASAN
Associate Professor
SHIA POST GRADUATE COLLEGE LUCKNOW INDIA
UTTAR PRADESH
9
2XHC-FH7M-638
Suvitha
V
Research Scholar
Annamalai University
Tamilnadu
10
2XHD-NRGV-G5F
Keerthana
K
Research Scholar
Pondicherry University
Puducherry
11
2XHD-PDB6-N9M
Surya
S
Research Scholar
Pondicherry University
Puducherry
12
2XHF-0ZDC-GRL
Palwasha
Khan
Research Scholar
COMSATS University, Islamabad
Pakistan
13
2XHF-PRXW-N24
PATRICK
KIPKOECH
Postgraduate
The University Of Nairobi
Kenya
14
2XHJ-BNL9-D5T
Sneha Mary
Prince
Postgraduate
PONDICHERRY UNIVERSITY
India
15
2XHV-83SD-3M9
Keerthi
N
Postgraduate
Pondicherry University
Puducherry
16
2XJ1-6RP1-88B
Ritambhara
Dwivedi
17
2XJ1-V1W1-M5J
Akhil
Pathania
Research Scholar
CSIR National Chemical Laboratory
Maharashtra, India
18
2XJ2-QKDW-6TM
Pooja
Rani
Assistant Professor
Multani Mal Modi College, Patiala
Punjab
19
2XJ4-XGC2-JMN
Rehana
Bano
Scientific Officer
COMSATS University, Islamabad
Lahore Campus, Pakistan
20
2XJ9-G8JT-8Z6
Subramanya
K S
Research Scholar
NIT Karnataka
Karnataka
21
2XJB-L9ZZ-TN3
VIGHNESHWAR
BHAT
Research Scholar
NITK Surathkal
India
22
2XJP-DJ1L-6GX
BHAVADHARANI
S
Research Scholar
Pondicherry university
Puducherry, India
23
2XJP-QXQC-VKX
J
Joaquine Arokia Mary
Research Scholar
Annamalai University
Tamil Nadu

Detailed Daywise Schedule

Day 1: 8th April 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: 9th April 2025

Monolayer Structural Designing using Vesta

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Day 3: 10th April 2025

Nanowire Structural Designing

  1. Gold

  2. TiO2

  3. Pt@Pd Coreshell Nanowire

Day 4: 11th April 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: 12th April 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: 13th April 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: 14th April 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: 15th April 2025

Photovoltaic Studies

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

  • Partial Density of States Calculation, Orbital contribution

Day 9: 16th April 2025

  1. Non-covalent Interaction

  2. Adsorption and Interaction Studies

  3. Molecular Dynamics (MD) Study, Vibrational modes

Day 10: 17th April 2025

  1. Simulate Powder XRD PATTERN using VESTA

Concluding Remarks

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