Catalysis modeling using density functional theory
Introduction
1.
Density functional theory and software
1.1.
Writing is nice
1.2.
GitBook is nice
2.
Molecules
2.1.
Defining and visualizing molecules
2.2.
Simple properties
2.3.
Simple properties that require single computations
2.3.1.
Energy and forces
3.
Bulks
3.1.
Defining and visualizing bulk systems
4.
Surfaces
4.1.
Surface structures
5.
Experiment
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Catalysis modeling using density functional theory
Bulks