top of page

Gold Nanospehere (Au28) 1 nm Structure

Vanadium Diselenide (VSe2) Bilayer Structure

Anion Rich Cadmium Sulphide Nanosphere (1 nm)

Titanium Dioxide (TiO2) Nanowire Aspect Ratio 100

Gold Nanosphere on Graphene Heterostructures

10-Day Online Hands-on Training
[Online Live Sessions along with Complete Recordings]

whatsapp.jpg

Density Functional Theory (DFT) Modelling of Advanced Materials

Systems: Nanospheres, Quantum Dots, Layered Structures, Core-Shell NPs, Nanowires, heterostructures, Solid State Materials

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

Software Packages: Quantum Espresso, Vesta, and Burai

Date: 20 October - 29 October 2025

Timing: Batch Morning Batch: 9:00 AM – 10:00 AM IST or Evening Batch 9:00 PM – 10:00 PM IST

Speaker: Dr. Nikhil Aggarwal [Acad Head (CACR), Ph.D. Chemical Science, IIT Madras; M.Sc. (University of Delhi)]​

Note: Enrollment received for the Morning Live sessions is only 7 as against 65 for the evening batch. Accordingly, we request the morning batch participants to attend their sessions along with the evening batch participants at 9 pm using the same zoom meeting link. 

Introduction

We are glad to announce a 10-Day Online Hands-on Training program on DFT Modelling of Advanced Materials [DFT-Advanced] (using Free Software Tools: Quantum Espresso, Burai, and 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 and mechanical properties.

Click below for Registration: Deadline 9:00 pm, 20 October 2025

Detailed Daywise Schedule

whatsapp.jpg

Day 1: 20 October 2025

Structural Designing Part 1: 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: 21 October 2025

Structural Designing Part 2: Layered Structure (Monolayer, Bilayer and Multilayer) Designing

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Day 3: 22 October 2025

Structural Designing Part 3: Nanowire with Aspect Ratios 100-200

  1. Gold

  2. TiO2

  3. Pt@Pd Coreshell Nanowire

Day 4: 23 October 2025

Structural Designing Part 4: Heterostructures

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

  2. MoS2 on WSe2 Monolayer

  3. Graphene on Cu (111)

Day 5: 24 October 2025

Calibration of Input parameters for properties computation

  • Pseudopotentials (Ultrasoft and projector-augmented-wave), PBE, Parametrization: plane wave function, kinetic energy & charge density cut-off

  • Selection of high symmetry k-points for SCF

  • Self-Consistent Field (SCF) calculation

  • Calculation of BAND-GAP from SCF calculation

Day 6: 25 October 2025

Properties Computations Part 1: 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: 26 October 2025

Properties Computations Part 2: Structural Optimization

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

Properties Computations Part 3: Electronic Behaviour of Materials

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

  • Direct vs Indirect Semiconductors

  • Density of States (DOS)

Properties Computations Part 4: Magnetic Behaviour of Materials

  • Spin polarised Magnetic Moment calculation

Day 8: 27 October 2025

Properties Computations Part 5: Photovoltaic Studies

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

  • Partial Density of States Calculation, Orbital Contribution

Day 9: 28 October 2025

Properties Computations Part 6:​ Non-covalent Interactions

  • Adsorption and Interaction Studies

Properties Computations Part 7: Molecular Dynamics study

  • Molecular Dynamics (MD) Study: Temperature and Pressure Dependence

  • Vibrational modes

Day 10: 29 October 2025

Properties Computations Part 8: Crystallographic studies

  • Simulate Powder XRD PATTERN using VESTA

Concluding Remarks

Speaker: Dr. Nikhil Aggarwal

Currently, our organisation is under the leadership of Dr. Nikhil Aggarwal, who brings a wealth of knowledge and experience in the computational investigation of molecules, utilising various Density Functional Theory (DFT) approaches. Dr. Aggarwal earned his Ph.D. in Physical Chemistry from the prestigious Department of Chemistry at the Indian Institute of Technology (IIT) Madras in 2017, and he also holds both an M.Sc. and B.Sc. from the University of Delhi. With an impressive portfolio that includes five publications in highly respected international journals, such as those published by the American Chemical Society and Wiley, as well as a book published by Lambert Publishing House in Germany, Dr. Aggarwal has made significant contributions to the field. Furthermore, he was an active participant in the International Conference on Modern Computational Methodologies and Challenges held at the University of Washington, USA, in 2016.

He is actively committed to promoting computational science through online workshops and hands-on training in academic institutions and research industries. We take pride in being the first to offer hands-on training, both online and onsite, in quantum chemical calculations using Density Functional Theory (DFT) approaches. We are proud to announce that in just 4 years, he has successfully trained over 5,000 graduate students, research scholars, professors, and industry experts from 70 countries, including the US, UK, Saudi Arabia, Mexico, Brazil, Malaysia, Kuwait, Germany, Peru, South Korea, India, Finland, Turkey, Iraq, Australia, Philippines, Spain, Jordan, Chile, Taiwan, South Africa, Pakistan, Nepal, Bangladesh, Nigeria, Morocco, Egypt, Sri Lanka, and Algeria, Singapore, Columbia, Sweden, Botswana, Belgium, Canada. His efforts have garnered a rating of 4.76 out of 5.00 from more than 700 international and national participants in our previous workshops. This achievement reflects his commitment to providing high-quality training and education in computational chemistry.

We look forward to continuing our mission of empowering individuals across the globe with valuable skills and knowledge.

Salient Features

  • The Hands-on-Training Program is planned for Faculty, Post-docs, Research Scholars, and post-graduate students.

  • The training session is well-designed to meet the needs of 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 held in an online mode via Zoom

  • Lecture Mode: English

  • e-certificates will be provided to all registered participants (subject to a minimum 4/10 attendance)

  • Training will be provided on the Windows Operating system

  • Programming and coding knowledge are not required for the above hands-on training.

  • On successful Registration, an automated email will be sent to confirm your participation.

whatsapp.jpg

Participants List: Updated 11:00 am, 20th October 2025​

Note: Enrollment received for the Morning Live sessions is only 7 as against 65 for the evening batch. Accordingly, we request the morning batch participants to attend their sessions along with the evening batch participants at 9 pm using the same zoom meeting link. 

No
Order number
First Name
Last Name
Academic Status
Present University/ Industry enrolled
State, Country
1
2ZFJ-CVC8-XTR
Sabareeswaran
Arumugam
Professor
SCTIMST
KERALA
2
2ZFS-8WTB-P7B
Ajay Kumar
Kaviti
Professor
VNRVJIET
Telangana, India
3
2ZFQ-JMN1-FBR
Archana
S R
Associate Professor
University of Kerala
Kerala
4
2ZDL-XCBQ-5ZG
ALAGESAN
ARUMUGAM
Associate Professor
Tamil Nadu Agricultural University
Tamil Nadu, INDIA
5
2ZF6-2FGT-2DH
AJAYA
BHARTI
Associate Professor
Motilal Nehru National Institute of Technology Allahabad
UP, India
6
2ZDM-0BHB-VHR
Anju
C
Associate Professor
Rajagiri School of Engineering & Technology
Kerala
7
2ZDQ-Q4HV-N8B
Dr. RAMA KRISHNA
AMARAVADI
Associate Professor
JSPM UNIVERSITY, PUNE
Maharashtra, India
8
2ZFR-WQQF-LVV
SAVITHA
K U
Assistant Professor
MG University, Kottayam
India
9
2ZFS-LVKF-K81
Dr. Bhoomika
Mistrty
Assistant Professor
K. K. Shah Jarodwala Maninagar Science College (Gujarat University)
Gujarat University
10
2ZFN-NN4Z-RF9
Priyanka
Jha
Assistant Professor
Jaypee University, Anoopshahr
Uttar Pradesh India
11
2ZDM-3QKQ-3DL
SHERIN
THOMAS
Assistant Professor
Assumption College Autonomous, Kottayam
Kerala
12
2ZDN-36H7-QC4
Dr. Jyoti
Mayekar
Assistant Professor
Jai Hind College, Mumbai
Maharashtra, India
13
2ZFG-X29X-QXQ
Chandan
Patel
Assistant Professor
JSPM University
Pune
14
2ZDQ-M43S-QWM
Darpan
Bhuse
Assistant Professor
JSPM UNIVERSITY PUNE
Maharashtra, India
15
2ZFJ-NL4B-RDH
Shefali
Jayswal
Assistant Professor
Manipal Academy of Higher Education
Karnataka, India
16
2ZDL-Z27F-7JG
Partha Pratim
Das
Assistant Professor
Manipal Institute of Technology, Manipal Academy of Higher Education
Manipal, Karnataka, India
17
2ZDW-VSWX-NKR
Sujithra
Renganathan
Assistant Professor
Motilal Nehru National Institute of Technology Allahabad
NIT Allahabad
18
2ZF0-KRT2-38S
ABDUL KAREEM
THOTTOLI
Assistant Professor
PSMO COLLEGE, TIRURANGADI
KERALA
19
2ZFJ-NWRC-FWC
Vishnu
Girish C
Assistant Professor
Punjab Engineering College (Deemed to be University)
Chandigarh, India
20
2ZF1-1FNN-L7K
Adinath
Funde
Assistant Professor
Savitribai Phule Pune University
Maharashtra, India
21
2ZFK-7XKR-G1G
Lalitha
G
Assistant Professor
Telangana university
Telangana, India
22
2ZDS-38QX-FRJ
Harshavardhan Reddy
Kalluru
Assistant Professor
Woxsen University
Telangana, India
23
2ZF0-PJFS-259
Venkateswara Rao
Mannepalli
Assistant Professor
Woxsen University
Andhra Pradesh
24
2ZFN-6T89-RP9
Adebayo Isaac
Olosho
Postdoctorate
Shiv Nadar University, NCR
Uttar Pradesh
25
2ZFN-P0G4-SH5
PARDEEP
Jha
Postdoctorate
Indian Institute of Technology (IIT) BHU
Uttar Pradesh India
26
2ZFP-5PVJ-M0N
AYON
DAS MAHAPATRA
Post doctorate
HEBREW UNIVERSITY OF JERUSALEM
JERUSALEM, ISRAEL
27
2ZFK-3WBS-RM7
JAYAPANDI
S
Postdoctorate
SRM institute of Science and technology
India
28
2ZDM-101D-MW3
Arijeet
Paul
Research Scholar
Institute of Advance Study in Science and Technology
India
29
2ZF0-L9XV-WRS
Mustafa
Attar
Research Scholar
B.M.S COLLEGE OF ENGINEERING BENGALORE
VTU BELAGAVI
30
2ZFK-84KR-P9M
Kanchan
Karudwal
Research Scholar
Centre for Nano and Soft Matter Sciences
Karnataka, India
31
2ZF0-H5LV-S2K
Puja
Bordoloi
Research Scholar
CSIR-NEIST
Assam, India
32
2ZF0-J7SL-D33
Pragya Prasasti
Goswami
Research Scholar
CSIR-North East Institute of Science and Technology
Assam
33
2ZFS-X5CF-007
Debashis
Sarmah
Research Scholar
CSIR-North East Institute of Science and Technology
Assam, India
34
2ZF4-R7MB-486
Vinoth Kumar
R
Research Scholar
Indian Institute of Information Technology Design and Manufacturing, Kancheepuram
Tamilnadu
35
2ZDM-1L3W-CMT
Deepak
S
Research Scholar
Indian Institute of Information Technology, Design and Manufacturing - Kancheepuram
India
36
2ZFJ-FW9P-166
Vinoth
Kumar R
Research Scholar
Indian Institute of Information Technology, Design and Manufacturing (IIITDM), Kancheepuram
India
37
2ZFD-VBK3-M7G
Anant
Srivastava
Research Scholar
Indian Institute of Technology (IIT) Kanpur
Uttar Pradesh
38
2ZFJ-GS16-VSQ
Ashish
Bora
Research Scholar
Indian Institute of Technology (IIT) Roorkee
Uttarakhand, India
39
2ZFL-D2FF-8MC
Kritika
Gaur
Research Scholar
Indian Institute of Technology (IIT) Roorkee
India
40
2ZFT-BGJM-HJZ
Jyotismita
Borah
Research Scholar
Kaziranga University
India
41
2ZFS-BW8H-6SC
Manisha
Beniwal
Research Scholar
Kurukshetra University, Kurukshetra
Haryana, India
42
2ZF6-M9C1-K3T
Kavitha
H
Research Scholar
Manipal Academy of Higher Education (MAHE)
India
43
2ZF5-NSNC-GVS
Anusha
T T
Research Scholar
Manipal Institute of Technology Bengaluru
Karnataka
44
2ZFS-415T-4GF
Rajat
Gangwar
Research Scholar
National Institute of Technology (NIT) Uttarakhand
Uttarakhand
45
2ZFS-N98N-892
Sanket
Naik Dessai
Research Scholar
Oriental University, Indore
Madhya Pradesh, India
46
2ZFJ-LBJL-714
S. Swetha
Sivasankar
Research Scholar
Pondicherry University
India
47
2ZFT-L9PP-5LS
Akshata
B. R
Research Scholar
Presidency University, Bengaluru
India
48
2ZF1-8XWK-5NM
Ratul Kumar
Biswas
Prism Johnson Ltd
India
49
2ZFN-SBGW-F20
Chhavi
Jaswal
Research Scholar
Sardar Patel University, Mandi
Himachal Pradesh, India
50
2ZF4-Q80Q-8TK
Vikram
Joshi
Research Scholar
Savitribai Phule Pune University
Maharashtra, India
51
2ZDX-KM2X-C4S
Abhishek Kumar
Srivastav
Research Scholar
Siddharth University, Kapilvastu, Siddharth Nagar
Uttar Pradesh
52
2ZF4-KMV0-KH5
Mukesh
I
Research Scholar
SRM University - AP
Andhra Pradesh, India
53
2ZFP-SKHC-0FG
SANTANU KUMAR
PADHI
Research Scholar
University of Hyderabad
Telengana
54
2ZFG-L2NB-BQV
Sandeep
Shukla
Research Scholar
University of Lucknow
Uttar Pradesh
55
2ZFD-8CPX-09W
Yogesh
Kumar
Research Scholar
Uttaranchal University, Dehradun
Uttarakhand, India
56
2ZDM-DV5D-LL8
Thamizharasan
Gopalakrishnan
Research Scholar
Vellore Institute of Technology, Chennai
Tamilnadu, India
57
2ZFF-9ZN4-TR1
Joel K
Joseph
Research Scholar
India
58
2ZFN-Z1MQ-DX5
Samiran
Bora
Postgraduate
CSIR-NEIST
India
59
2ZFP-2SZX-GGP
TANMAY
SHAH
Postgraduate
National Institute of Technology (NIT) Jamshedpur
Jharkhand, India
60
2ZFP-SLXQ-7WZ
Rutuja
Rayate
Postgraduate
Savitribai Phule pune University
India
61
2ZFP-64HF-TJV
Adarsh
Kumar
Postgraduate
Siddharth University
Uttrar Pradesh, India
62
2ZF0-HZX0-9NH
Chandruvasan
S
Undergraduate
Bangalore University
Karnataka
63
2ZFT-NNMV-FRC
Sneha
Kulkarni
Assistant Professor
KLS VDIT HALIYAL, AFFILIATED TO VTU
Karnataka, India
64
2ZFT-PQZZ-DQH
Rishiben
Walling
University of Delhi, Department of Physics and Astrophysics
New Delhi, India
65
2ZFV-2ZKZ-C62
Sneha
Ravi Kali
Research Scholar
M S Ramaiah University of Applied Sciences
India
66
2ZFV-D8BJ-6XV
NIMA
K M
Research Scholar
Sathyabama Institute of Science and Technology
India
67
2ZFV-DKCS-JN9
Amita
Mishra
68
2ZFV-FN0T-R36
Kaushik
Bhat
Research Scholar
Manipal Academy of Higher Education, Manipal
Karnataka, India
69
2ZFW-SS44-3BG
Rupali
Nagar
Assistant Professor
Symbiosis Institute of Technology Pune
Maharashtra, India
70
2ZFW-TK21-HQF
Dinesh
Rangappa
Professor
Visvesvaraya Technological University
Karnataka, India

Registration Deadline: 9 PM, 19 October 2025)

bottom of page