Posts in category “techniques”

Benchmarking search techniques

December 12, 2014.
An approach to benchmark different search techniques

Linear scaling methods

November 28, 2014.
An overview of the state of linear scaling DFT methods

Energy-conserving ab initio molecular dynamics

November 14, 2014.
Ab initio MD with absolute energy convergence using an extended Lagrangian

Local hyperdynamics

July 25, 2014.
An approach to speeding up sampling of rare events

Band offsets in semiconductors: GW and hybrid functionals

June 27, 2014.
How can we characterise the accuracy of solid-state DFT codes ?

Coherence penalty functional

June 17, 2014.
How can we characterise the accuracy of solid-state DFT codes ?

Approaches to non-adiabatic calculations

June 6, 2014.

High-throughput simulation

November 7, 2013.

Accelerating MD

October 28, 2013.

Free energy differences

October 17, 2013.
A novel approach to finding the free energy difference between two phases of a material

More on software testing

October 8, 2013.
More thoughts and links on testing of scientific software

Publishing data

September 20, 2013.
Should computational scientists make their files publicly available ?

Speeds and rates relative to experiment

July 17, 2013.
How close can we get to experimental speeds or rates in modelling ?

Water interactions with carbon nanotubes

July 4, 2013.
Looking at comparison between experiment and modelling in the context of water interaction with carbon nanotubes

Software testing

May 29, 2013.
Thoughts on how we should test large, complex scientific codes

Large defects in silicon

April 26, 2013.
Analysing large defect structures in silicon from TEM and forcefield-based MD

A New Thermostat

March 12, 2013.