Live session_01 (Introduction to virtual machine, Installation of QE, Introductory session on machine learning)

Live session_02 (Optimization and Electronic structure)

Live session_03 (Crystal vibrations and thermal properties)

Live session_04 (Calculation of reaction energy barriers)

Live session_05 (Ab Initio Molecular Dynamics for simulating atomic motion)

Live session_06 (Exploring Excited States properties)

Live session_07 (Machine learning in DFT)

Live sessions details

Live session_01

VBox

Linux and Vim Basic Commands

Unix Linux Cheat Sheet

Virtual Machine

Day_1

Live session_02

Day 2 tar file

Day_2 PPT

Day_2

Live session_03

Assignment

tar file

Day_3

Day_4  live session

file for the assignment (Al-pseudopotential.UPF)

Day_4

Day_5 live session

Day 5 PDF

Day_5

Day 6 ppt 1

Day 6 ppt 2

Tar file

day 6 recording 

Surface Hopping PDF

Day_6

Live session 7

Google Collab link

Day 7 tar file

Day_7

A 7-day hands-on workshop tailored for researchers and students interested in computational materials science. Learn how to simulate and analyze materials using Quantum ESPRESSO, a powerful open-source suite for electronic-structure calculations and materials modeling.💻 Who is this for? Beginners with a basic understanding of quantum mechanics, solid-state physics or chemistry, and Linux terminal usage (recommended, not required).👨‍🏫 Meet the Instructors Experts from leading institutions including IISER Pune, CSIR NCL, Jamia Millia Islamia, Université Aix-Marseille, and Gdańsk University of Technology.📅 Workshop Schedule<ul><li>Day 0 (June 7): VM Setup, Linux, Shell/Bash Scripting</li><li>Day 1 (June 12): Introduction to DFT and Virtual Machine Setup</li><li>Day 2 (June 13): Installation &amp; SCF Calculations</li><li>Days 3–4: Practice Sessions</li><li>Day 5 (June 16): Geometry &amp; Cell Parameter Optimization</li><li>Day 6 (June 17): Band Structure &amp; DOS Plotting</li><li>Day 7 (June 18): Magnetic System Simulations</li></ul>🔍 Topics Covered<ul><li>Density Functional Theory (DFT)</li><li>Quantum ESPRESSO installation and setup</li><li>SCF calculations, geometry optimizations</li><li>Electronic structure analysis: band structures and DOS</li><li>Magnetic simulations and surface slab construction</li></ul>🎯 Workshop Features<ul><li>Beginner-friendly, project-based learning</li><li>Live interactive sessions with Q&amp;A</li><li>Lifetime access to recordings and materials</li><li>Personalized support from mentors</li><li>Certificate of Completion upon project submission</li></ul>💰 Fee: ₹1999 INR | $25 USD 📍 Register Now: <a target="_blank" href="http://qe.scidart.com">qe.scidart.com</a> 📩 Contact: <a target="_blank" href="mailto:scidartacademy@gmail.com">scidartacademy@gmail.com</a> | +91 94472 67129

Advanced Quantum Espresso Online Workshop (June 2025)

Language

Level

What you will learn

Understand the fundamentals of Density Functional Theory (DFT) and its applications.

Set up and configure a virtual machine environment for simulations.

Install and run Quantum ESPRESSO for self-consistent field (SCF) calculations.

Perform geometry optimization and determine equilibrium lattice parameters.

Plot and interpret band structures and density of states (DOS).

Simulate magnetic systems using spin-polarized calculations.

Analyze output files and troubleshoot common simulation issues.

Apply learned concepts to independently run materials simulations for research.

Course content

Course Description

This Course Includes