Posts in category “tutorials”

Exploring energy landscapes

November 27, 2015.
A discussion of how to find energetic minima and transition states

Scaling of DFT calculations with system size

November 20, 2015.
A discussion of how DFT calculations scale with system size

Why you need to understand how minimisers work

November 13, 2015.
A description of how numerical minimisation works and why you need to understand it

An introduction to pseudopotentials

November 6, 2015.
Some background to pseudopotentials and why we use them

A discussion of the background theory to DFT

October 30, 2015.
A little more on DFT formalism

A discussion of two of the most common basis sets used in DFT

October 23, 2015.
Basis sets in DFT

Modelling infinite problems with finite resources

October 16, 2015.
Covering cell size and periodicity

An Introduction to DFT and Atomistic Simulations

October 9, 2015.
Introducing a series of tutorials on DFT and atomistic simulations