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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]

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Density Functional Theory (DFT) Modelling of Advanced Materials

Module A: Designing of Solid State Materials, Nanospheres, Quantum Dots, 2D-Layered Structures, Core-Shell NPs, Nanowires and rods, Heterostructures

Module B: Electronic Structure studies (Computed Band gap <-> UV-vis spectrum, Band Structure and Density of States), direct vs indirect bandgap materials, Electron and Hole Mobilities

Module C: Intermolecular Interactions Studies via Molecular Dynamics: Application in Sensors, Catalysis, and Surface Adsorption

Module D: Vibrational Frequency analysis, Magnetization

Software Packages: Quantum Espresso, Vesta, and Avogadro

Date: 17 Decemeber - 26 December 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)]​

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, 16 December 2025

Active Participation of Researchers from Top 100 Universities

Detailed Daywise Schedule

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Day 1: 17 December 2025

A. Software Applications Installation: Quantum Espresso, Vesta, Avogadro

B. 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: 18 December 2025

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

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Day 3: 19 December 2025

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

  1. Gold

  2. TiO2

  3. Pt@Pd Coreshell Nanowire

Day 4: 20 December 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: 21 December 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, doping, charge calculation

  • Selection of high symmetry K-points for SCF

  • Self-Consistent Field (SCF) calculation, Energy Threshold

  • Calculation of BAND-GAP from SCF calculation

Day 6: 22 December 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.

  6. Layered Structures, Nanoribbons, Nanorods, Heterostructures

Validation using Literature databases.​

Day 7: 23 December 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

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

  • Direct vs Indirect Semiconductors

  • Charge carrier (electron and hole) effective mass calculations

  • Density of States (DOS): Transition probabilities

Properties Computations Part 4: Magnetic Behaviour of Materials

  • Spin polarised Magnetic Moment calculation

Day 8: 24 December 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: 25 December 2025

Properties Computations Part 6:​ Non-covalent Interactions

  • Quantification of Intermolecular Interactions

  • Timescale of Interaction

  • Temperature and Pressure-dependent interaction

  • Surface Adsorption

Properties Computations Part 7: Molecular Dynamics study

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

Day 10: 26 December 2025

Properties Computations Part 8: Crystallographic studies

  • Simulate Powder XRD PATTERN using VESTA

Concluding Remarks

Participants List: Updated 11:00 AM IST, 8th December 2025​

No
Order number
First Name
Last Name
Academic Status
Present University/ Industry enrolled
State, Country
1
2ZN3-ZZ87-X1T
SANJAY
BAGADE
Professor
Rashtrasant Tukadoji Maharaj Nagpur University
Maharashtra, India
2
2ZN0-8HXZ-XLS
Manasa
G B
Research Scholar
Harish Chandra Research Institute
UP, India
3
2ZN4-1SBN-ZBQ
SUBHARTHI
DAS
Research Scholar
Indian Institute of Technology (IIT) Bombay
Maharashtra
4
2ZN4-6NV2-S44
Soumya
Saha
Undergraduate
Indian Institute of Technology (IIT) Bombay
Maharashtra, India
5
2ZN4-LF5F-1PF
Hariharan
Swaminathan
Research Scholar
Indian Institute of Technology (IIT) Bombay
Maharashtra
6
2ZN3-TFBJ-37R
SWASTIKA
Das
Research Scholar
Indian Institute of Technology (IIT) Guwahati
Assam, India
7
2ZN3-TH2W-6L0
Abhilekha
Phukan
Research Scholar
Indian Institute of Technology (IIT) Guwahati
Assam, India
8
2ZN4-262C-GW4
SAYAN
MAJI
Research Scholar
Indian Institute of Technology (IIT) Guwahati
Assam, India
9
2ZN6-11M1-91Q
VRINDA
NAIR
Research Scholar
Indian Institute of Technology (IIT) Guwahati
Assam, India
10
2ZN6-3TQP-FB5
Srijani
Chakraborty
Research Scholar
Indian Institute of Technology (IIT) Guwahati
Assam, India
11
2ZN6-4VC5-BH3
AVIJIT
MAHAPATRA
Research Scholar
Indian Institute of Technology (IIT) Guwahati
Assam, India
12
2ZNC-Q828-HKK
Himadri
Das
Research Scholar
Indian Institute of Technology (IIT) Guwahati
Assam, India
13
2ZN4-RFZH-5DR
S
GOKULNATH
Postgraduate
Indian Institute of Technology (IIT) Madras
Chennai, Tamil Nadu
14
2ZN4-GKW8-GW8
Rajarshi
Chakraborty
Postgraduate
St. Xavier's College (Autonomous), Kolkata (aff. University of Calcutta)
Kolkata, West Bengal, India

​​​​​​​​​​​

  1. Dr. Susantha Ganegamage, Assistant Professor at Lamar University, Texas, United States of America (USA) DFT-G

  2. Dr. Binod R Giri, Senior Research Scientist at King Abdullah University of Science and Technology (KAUST), Saudi Arabia DFT-G

  3. Dr. Shaza Massarani, Professor (Full) at King Saud University (KSU), Saudi Arabia DFT-G

  4. Dr. Aziz Unnisa, Associate Professor at the University of Hail (UOH), Saudi Arabia DFT-G

  5. Dr. Abdel-Baset H. Mekky, Professor (Associate), Qassim University (QU), Saudi Arabia DFT-G

  6. Dr. Hela Ferjani, Professor (Associate), Imam Mohammad ibn Saud Islamic University (IMSU), Saudi Arabia DFT-G

  7. Dr. Felipe Cordova LozanoFundación, Professor,  Universidad de las Américas-Puebla (UAP), Mexico DFT-G

  8. Dr. Murali Venkata Basavanga Unnamatla, Fulltime Professor, Universidad Autónoma del Estado de México - Inicio (UEE), Mexico DFT-G

  9. Dr. Jose Manuel Bravo-Arredondo, Professor (Associate), Autonomous University of Tlaxcala (UOT), Mexico DFT-G

  10. Dr. Syed Shaheen Shah, Assistant Professor, Kyoto University (KU), Japan DFT-G

  11. Dr.Elhassane Mohamed Abdssalam Anouar, Associate Professor, Prince Sattam bin Abdulaziz University (PSAU), Saudi Arabia DFT-G

  12. Prof. (Dr.) Amartya Sengupta, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India DFT-G

  13. Prof. (Dr.) Arindam Sarkar, Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD

  14. Prof. (Dr.) Chandramohan Palogi, Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India RRD

  15. Prof. (Dr.) Manikandan P, Professor, Indira Gandhi Centre for Atomic Research (IGCAR), Kalpakkam, Tamil Nadu, India RRD

  16. Prof. (Dr.) Rajesh Prasad, Professor, Indian Institute of Technology (IIT) Delhi, Delhi, India RRD

  17. Prof. (Dr.) Santu Dey, Professor, Variable Energy Cyclotron Centre, India DFT-M

  18. Prof. (Dr.) Subrato Bhattacharya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  19. Prof. (Dr.) Vinod Kumar Kannaujiya, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  20. Prof. (Dr.) Krishna Kumar Singh, Professor, Birla Institute of Technology and Science (BITS) Pilani, Dubai, United Arab Emirates DFT-M

  21. Prof. (Dr.) Prashant  Kharkar, Professor, Institute of Chemical Technology (ICT), Mumbai, Maharashtra, India CADD

  22. Prof. (Dr.) Bivas Dam, Professor, Jadavpur University (JU), West Bengal, India RRD

  23. Prof. (Dr.) Ozair Alam, Professor, Jamia Hamdard University (JHU), New Delhi, India CADD

  24. Prof. (Dr.) Satyajit Banerjee,  Professor, Indian Institute of Technology (IIT) Kanpur, India DFT-M

  25. Prof. (Dr.) Parnika Das, Professor, Homi Bhabha National Institute (HBNI), India DFT-M

  26. Dr. Sandeep Pokharia, Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-M

  27. Dr. Surendra Singh, Associate Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M

  28. Dr. Rajeev Kumar, Associate Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M

  29. Dr. R C Das, Associate Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M, DFT-M_A, RRD

  30. Dr. Ajish Kumar K S, Assistant Professor, Bhabha Atomic Research Centre (BARC), Maharashtra, India ​DFT-M

  31. Dr. Abhijeet L. Sangle, Assistant Professor, Indian Institute of Technology (IIT) Bombay, Maharashtra, India RRD, DFT-M

  32. Dr. Apurav Guleria, Assistant Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-M, RRD

  33. Dr. Bani Mahanti, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India  DFT-G

  34. Dr. D N V V Konda Lutukurthi, Assistant Professor, Indian Institute of Technology (IIT-ISM) Dhanbad, Jharkhand, India DFT-G, DFT-M

  35. Dr. Debasish Manna, Assistant Professor, Indian Institutes of Science Education and Research (IISER) Bhopal, Madhya Pradesh, India DFT-G 

  36. Dr. Divya Kushwaha, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  37. Dr. Kodanda Ram Mangipudi, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India RRD

  38. Dr. R Lalneihpuii, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  39. Dr. Rahul Sharma, Assistant Professor, Indian Institutes of Science Education and Research (IISER) Berhampur, Odisha, India DFT-M

  40. Dr. Sandeep Patel, Assistant Professor, Banaras Hindu University (BHU), Uttar Pradesh, India DFT-G

  41. Dr. Santanu Mandal, Assistant Professor, Indian Institute of Technology (IIT) Bhubaneswar, Odisha, India DFT-M, DFT-M_A

  42. Dr. Selvakumar Jayaprakasam, Assistant Professor, Homi Bhabha National Institute (HBNI), Tamil Nadu, India DFT-M

  43. Dr. Sonal Shrivastava, Assistant Professor, Indian Institute of Technology (IIT) Patna, Bihar, India RRD

  44. Dr. Sree Rama Murthy Anupindi, Assistant Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-G

  45. Dr. Subhas Samanta, Assistant Professor, Indian Institute of Technology (IIT) Jammu, Jammu and Kashmir DFT-G

  46. Dr. Sumit Kamal, Assistant Professor, Indian Institute of Technology (IIT) Jodhpur, Rajasthan, India DFT-G, DFT-M

  47. Dr. Supriyo Ghosh, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M

  48. Dr. Sushil Kumar, Assistant Professor, Homi Bhabha National Institute (HBNI), Maharashtra, India DFT-G

  49. Dr. Veeramani Chidambaranathan, Assistant Professor, Indian Institute of Technology (IIT) Roorkee, Uttarakhand, India DFT-M

  50. Dr. Venkatadivakar Botcha, Assistant Professor, BioSense Institute, University of Novi Sad, Novi Sad, Serbia DFT-

Thank you to the Top 50 Faculty for attending our Training! Your commitment is Inspiring

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.

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Registration Deadline: 9 PM, 16 December 2025)

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