Table of contents
Manual and official tutorials
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
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
Geometry optimizations for various systems
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.