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)

29 Apr. - 8 May 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, 28th April 2025, Monday)

Registration Link

Brochure

Gold Quantum Dot

Anion rich CdS Nanocrystal

TiO2 Nanowire

VSe2 Bilayer

C60@Graphene Heterostructures

Gold Nanoparticle@Graphene Heterostructures

Participants List: Updated 8 am, 29 April 2025
Registration Deadline: 8 pm, 28th April 2025

No	Order number	First Name	Last Name	Academic Status	Present University/ Industry enrolled	State, Country
1	2XLZ-BMSZ-1G2	Sanjeeb	Mohapatra	Post doctorate	Delft Technical University	Netherlands
2	2XM1-9147-HGL	Debashis Sing	Mura	Research Scholar	Indian Institute of Science	Karnataka, India
3	2XM2-0WWL-V91	SAURAV	KUMAR	other	CMERI DURGAPUR	WEST BENGAL
4	2XM2-CRZQ-9M1	Subhamay	Naskar	Research Scholar	Indian Institute of Technology Bombay	Maharashtra, India
5	2XM2-R075-T9H	Shilpi	Maurya	Postgraduate	Indian Institute of Technology Bombay	Maharashtra, India
6	2XM2-R8PB-KJ2	Sudipta	Paik	Research Scholar	Indian Institute of Technology Kharagpur	India
7	2XM3-8161-052	Hemanta	Sowmondal	Postgraduate	Indian Institute of Technology Kharagpur	West Bengal, India
8	2XM4-5R70-3MS	Sunita	Tarei	Research Scholar	Indian Institute of Technology Bombay	Maharashtra, India
9	2XM6-NX7H-9MJ	Nimmi	Maria K M	Postgraduate
10	2XM9-6T0T-770	Mitul	Kalita	Research Scholar	National Institute of Technology Meghalaya	Meghalaya, India
11	2XMB-X9F7-X2M	RUMELA	KAR	Research Scholar	Indian Institute of Technology Bombay	Maharashtra, India
12	2XML-R94J-2ZS	Hariharan	Dhanasekaran	Research Scholar	Chonnam National University	Gwangju, South Korea
13	2XML-XQSS-X4W	SAYANDIP	SARKAR	Research Scholar	National Institute of Technology DURGAPUR	India
14	2XMM-3NMP-8ZF	Koninika	Biswas	Research Scholar	Indian Institute of Technology BOMBAY	Maharastra
15	2XMQ-GFLH-HFM	Sandhya	Thulluri	Assistant Professor	Jawaharlal Nehru Technological University Kakinada (JNTUK)	ANDHRA PRADESH, INDIA
16	2XMR-3GGK-TM6	Kapildeb	Sahoo	Postgraduate	Indian Institute Of Technology Kharagpur	West Bengal , India
17	2XMZ-KJ66-T7Q	Akshita	Puli	Research Scholar	National Institute of Technology Tiruchirappalli	Tamil Nadu, India
18	2XMZ-PSV7-411	Praveenkumar	Jatothu	Research Scholar	Indian Institute f Technology Bombay	India
19	2XMZ-S1S4-XDF	Mahtab	Alam	Research Scholar	Indian Institute of Technology Kharagpur	West Bengal, India
20	2XN0-FLQF-7C2	Jitendra	Chavhan	Post doctorate	Indian Institute of Technology Madras	Tamilnadu, India
21	2XN0-KMNZ-P22	Murugasami	Ramasamy	Post doctorate	National Institute of Technology Tiruchirappalli	Tamilnadu India
22	2XN1-CPL9-HDD	Gayatri	Subhalaxmi	Postgraduate	Indian Institute of Technology Bombay	India
23	2XN2-K6FH-F98	Soundarya	Palanisamy	Research Scholar	National Institute of Technology Trichy	Tamilnadu
24	2XN2-WXMZ-WGV	Shambhu	Pandit	Research Scholar	Indian Institute Of Technology Ropar	India
25	2XN3-0DBQ-HK9	Dr. Vishal	Singh	Associate Professor	Department of Materials Science and Engineering, NIT Hamirpur	India
26	2XNC-N8PR-FVR	Dr. Poonam	Hariyani	Associate Professor	JECRC University Jaipur	Rajasthan, India
27	2XNJ-01GH-VPC	SUDHIR	MADDESHIYA	Research Scholar	Banaras Hindu University	Varanasi, India

Detailed Daywise Schedule

Click Here for Registration

Day 1: 29 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: 30 April 2025

Monolayer Structural Designing using Vesta

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Day 3: 1 May 2025

Nanowire Structural Designing

Gold
TiO2
Pt@Pd Coreshell Nanowire

Day 4: 2 May 2025

Heterostructures Structural Designing

C60@Graphene Layer, CdI2@Graphene, Gold@Graphene Layer
MoS2 / WSe2 Monolayer
Graphene / Cu (111)
Carbon Nanotube / Anatase-TiO2

Day 5: 3 May 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: 4 May 2025

Band gap computations for:

Si unit cell structure
n-type and p-type semiconductors
Ionic crystals: BaAl2O4 etc.
Organic materials: Pentacene etc.
Nanoparticles: Au, Ag, MoS2 etc.

Day 7: 5 May 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: 6 May 2025

Photovoltaic Studies

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