Computational Chemistry

Intro

Set up your computational environment for the course.

Installation part 1

Installation part 2

module_01

This Lesson provides an introductory, hands-on guide to running a basic Self-Consistent Field (SCF) calculation for bulk Silicon using Quantum ESPRESSO.

Quantum Espresso Basics: SCF Input & Output Explained (explained for bulk Si system)

Module_02

Optimize Plane Wave Cutoff (Part-1) 

 Graphene Relaxation (Part-2)

Module_03

Optimize Metallic Systems: Smearing & K-Points Explained! (Part 1)  

Density of States Explained: Step-by-Step Guide (Part 2)

Band Calculations (Part 3)

Module_04

Ferromagnetic SCF Calculation Setup

Post-Processing - P-DOS and Magnetization Density Visualization for Ferromagnetic Nickel

Module_05

<h2 id="bd54ec35-aa66-4a55-9875-41418fd5c2fd" data-toc-id="bd54ec35-aa66-4a55-9875-41418fd5c2fd" style="font-size: 24px; font-weight: 600; line-height: 1.2;">Mastering DFT with Quantum ESPRESSO: A Hands-On Computational Materials Modeling Course (Beginner Edition) </h2>This course offers a practical, hands-on masterclass in Density Functional Theory (DFT) simulations using Quantum ESPRESSO (QE), specifically designed for beginners. You'll master the complete computational workflow: from setting up a Virtual Machine (VM) and optimizing core parameters (Ecutwfc​, k-mesh) to performing advanced calculations.Learn structural relaxation (Relax, VC-Relax), detailed electronic structure analysis (DOS, Band Structure), and advanced techniques like smearing for metals and spin-polarized calculations for magnetic materials. All course content and support are accessible via our free mobile app (iOS &amp; Android). ⚛️

Your paragraph text.mp4

Learn Density Functional Theory (DFT) simulations using Quantum ESPRESSO through this hands-on masterclass. Set up a Virtual Machine, optimize parameters, and run advanced calculations. Explore structural relaxation, DOS, band structure, smearing for meta

Beginners guide to Materials Modeling using Quantum Espresso 

Libre Franklin

Research area

Institute

Dashboard

Profile

Memberships

Courses

Bundle Courses

Communities

Groups

Digital Products

Physical Products

Live Products

Video Library

Audio Library

Events

Appointments

Premium Pages

Certificates

Badges

Order History

Coin History

Organization Orders

Subscription

Affiliate Dashboard

Settings

Billing

rafeeque

Primary Menu

Beginners guide to Materials Modeling using Quantum Espresso

Dr. Aswathi Mohan

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

FAQ

This Course Includes