(Registered under the Ministry of SME, Government of India for Research and Experimental Development on Natural Sciences and Engineering) |UDYAM-DL-06-0096855|
ISO 9001: 2015 Certification: Accredited by United Ackreditering Services Limited, United Kingdom |QMS/C26E/0923|

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]
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).
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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.
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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
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
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Gold
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TiO2
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Pt@Pd Coreshell Nanowire
Day 4: 23 October 2025
Structural Designing Part 4: Heterostructures
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C60 on Graphene Layer, CdI2 on Graphene Layer, Gold on Graphene Layer
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MoS2 on WSe2 Monolayer
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Graphene on Cu (111)
Day 5: 24 October 2025
Calibration of Input parameters for properties computation
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Pseudopotentials (Ultrasoft and projector-augmented-wave), PBE, Parametrization: plane wave function, kinetic energy & charge density cut-off
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Selection of high symmetry k-points for SCF
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Self-Consistent Field (SCF) calculation
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Calculation of BAND-GAP from SCF calculation
Day 6: 25 October 2025
Properties Computations Part 1: Band gap computations for:
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Si unit cell structure
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n-type and p-type semiconductors
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Ionic crystals: BaAl2O4 etc.
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Organic materials: Pentacene etc.
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Nanoparticles: Au, Ag, MoS2 etc.
Day 7: 26 October 2025
Properties Computations Part 2: Structural Optimization
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DFT Structural optimization (relax and vc-relax): doped unit cell, ionic crystals, nanocluster, monolayer
Properties Computations Part 3: Electronic Behaviour of Materials
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Optical properties calculation: Band Structure (E vs. K: Dispersion curves) Calculations for conductors, semiconductors & insulators
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Direct vs Indirect Semiconductors
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Density of States (DOS)
Properties Computations Part 4: Magnetic Behaviour of Materials
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Spin polarised Magnetic Moment calculation
Day 8: 27 October 2025
Properties Computations Part 5: Photovoltaic Studies
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Electrical Conductivity: Effective Mass Calculation from Computed Band Structure Curve, Electronic Mobility
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Partial Density of States Calculation, Orbital Contribution
Day 9: 28 October 2025
Properties Computations Part 6:​ Non-covalent Interactions
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Adsorption and Interaction Studies
Properties Computations Part 7: Molecular Dynamics study
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Molecular Dynamics (MD) Study: Temperature and Pressure Dependence
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Vibrational modes
Day 10: 29 October 2025
Properties Computations Part 8: Crystallographic studies
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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
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The Hands-on-Training Program is planned for Faculty, Post-docs, Research Scholars, and post-graduate students.
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The training session is well-designed to meet the needs of Research Articles.
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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.
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Hands-on Training sessions will be held in an online mode via Zoom
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Lecture Mode: English
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e-certificates will be provided to all registered participants (subject to a minimum 4/10 attendance)
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Training will be provided on the Windows Operating system
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Programming and coding knowledge are not required for the above hands-on training.
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On successful Registration, an automated email will be sent to confirm your participation.
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 |