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Introduction

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Table of contents

Manual and official tutorials

The manual, input data description, and official tutorials for Quantum ESPRESSO (QE) are available at QE website.

Prerequisites

You need to know the basics about using computing clusters (Linux commands, file transfers, queuing system) . Please see the page Computing Clusters at Aalto CMAT for more information.

Quantum ESPRESSO workflow in general

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Tutorials

Example of an Additional information box

The guide includes some additional background information enclosed in green boxes like this. The information in these boxes is useful, but not absolutely necessary for learning to use QE. When you have gained more experience, you can familiarize yourself also with the contents of the green boxes.

Example of a Warning box

Some warnings about typical pitfalls are highlighted with a red box like this. You should always study the Warning boxes carefully.

From crystal structure data to QE input geometry

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Geometry optimizations for various systems

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Property calculations

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Background literature

Essentials of Computational Chemistry: Theories and Models, 2nd Edition, Christopher J. Cramer, 2004, Wiley (link). These chapters are a good start:

1. What are Theory, Computation, and Modeling?
4. Foundations of Molecular Orbital Theory
6. Ab Initio Implementations of Hartree–Fock Molecular Orbital Theory
8. Density Functional Theory

Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, Roald Hoffmann, 1988, VCH Publishers.


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