Computational Chemistry

Course Intro

Intro

Set up your computational environment for the course.

Installation Part-1

Installation Part-2

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Module_01

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). ⚛️

intro.mp4

Learn Density Functional Theory (DFT) simulations using Quantum ESPRESSO through this hands-on course. 

Beginners Guide to Materials Modeling using Quantum Espresso 

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Beginners Guide to Materials Modeling using Quantum Espresso

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Level

Duration

What you will learn

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

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