Blog | Atomistic Computer Simulations: A Practical Guide

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.