Blog | Atomistic Computer Simulations: A Practical Guide

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