In this blog, we will discuss interesting papers in the field of atomistic simulations and example simulations which will help readers understand principles in the book.  Follow @MillionAtomMan for updates.

August 2016

Self-interaction correction in DFT

May 2016

Different approaches to creating (meta-GGA) DFT functionals

April 2016

Testing the reproducibility of DFT calculations

December 2015

An efficient approach to ab initio thermodynamics

November 2015

Exploring energy landscapes
How do we establish the accuracy of a method ? Full CI quantum Monte Carlo
Scaling of DFT calculations with system size
Why you need to understand how minimisers work
An introduction to pseudopotentials

October 2015

A discussion of the background theory to DFT
A discussion of two of the most common basis sets used in DFT
Modelling infinite problems with finite resources
An Introduction to DFT and Atomistic Simulations
The accuracy of semi-local functionals

September 2015

An update and an apology

January 2015

Orbital-free DFT with PAWs

December 2014

Benchmarking search techniques

November 2014

Linear scaling methods
Energy-conserving ab initio molecular dynamics

October 2014

Testing DFT for bulk water against quantum Monte Carlo calculations

August 2014

Ionic materials and van der Waals

July 2014

Local hyperdynamics
Characterising Accuracy in DFT Codes

June 2014

Band offsets in semiconductors: GW and hybrid functionals
Coherence penalty functional
Approaches to non-adiabatic calculations

May 2014

How large should your simulation be ?

April 2014

Approaches to dispersion in DFT

March 2014

DFT Accuracy for weak interactions
Comments and post-publication peer review

November 2013

High-throughput simulation

October 2013

Accelerating MD
Free energy differences
More on software testing

September 2013

Publishing data

July 2013

The strange behaviour of bismuth on Si(001)
Increasing accuracy of DFT with hybrids and corrections
Speeds and rates relative to experiment
Water interactions with carbon nanotubes

May 2013

Software testing

April 2013

Large defects in silicon
What should you do if DFT gets the order wrong ?

March 2013

A New Thermostat