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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-Hour Hands-on Training
|Learn from Anywhere and at Any Time that Suits You Best|
|Complete Lecture video Recordings, Software Applications, Configuration files and References|

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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

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

Introduction

Welcome to the Centre for Advanced Computational Research, India! We proudly have trained over 10,000 participants from 70+ countries through our Live online training programs. This achievement reflects our commitment to providing quality education valuable skills to individuals in the field.

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We are thrilled to introduce our new training program, specifically designed for participants who were unable to join our live online sessions. This program offers a unique opportunity for individuals to with our curriculum on Material Modelling using DFT at their convenience, from Anywhere and at Any Time that Suits them Best.

 

In our program, participants will study a range of systems, including nano-particles and solid materials. The focus will be on exploring various properties such as electronic structure, band gap magnetic characteristics, photovoltaics, surface adsorption, molecular dynamics, and crystallography. This comprehensive curriculum is designed to provide a deep understanding of these essential topics in material science.

 

Participants will gain access to a wealth of resources, including 10 hrs. interactive video lectures, relevant software packages, configuration files, and insightful research articles that will enhance their learning experience. Additionally, upon the submission of your registration fees, a certificate will be automatically generated for you, recognizing your commitment to advancing your knowledge this field. We invite you to join us this exciting educational journey and take advantage of this fantastic opportunity!

Detailed Lectures Schedule

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Lecture 1

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

Lecture 2

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

1. Graphene

2. Gold

3. MoS2

4. PtSe2

5. VSe2

Lecture 3

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

  1. Gold

  2. TiO2

  3. Pt@Pd Coreshell Nanowire

Lecture 4

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)

Lecture 5

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

Lecture 6

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.

Lecture 7

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

Lecture 8

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

Lecture 9

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

Lecture 10

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. 

  • Lecture Mode: English

  • e-certificates will be provided to all registered participants.

  • 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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