Blog | Atomistic Computer Simulations: A Practical Guide

Posts tagged “testing”

Different approaches to creating (meta-GGA) DFT functionals May 31, 2016 . DFT . An overview of two recent meta-GGA functionals Accuracy testing
Testing the reproducibility of DFT calculations April 12, 2016 . accuracy . A discussion of a recent paper testing reproducibility in DFT calculations DFT Comparison testing
How do we establish the accuracy of a method ? Full CI quantum Monte Carlo November 25, 2015 . accuracy . An overview of full CI quantum Monte Carlo and a discussion of accuracy testing Accuracy ExcitedStates
Testing DFT for bulk water against quantum Monte Carlo calculations October 30, 2014 . Accuracy . An exploration of how well DFT models perform against QMC for bulk water DFT testing water
Characterising Accuracy in DFT Codes July 11, 2014 . Accuracy . How can we characterise the accuracy of solid-state DFT codes ? DFT testing parameters Techniques
Band offsets in semiconductors: GW and hybrid functionals June 27, 2014 . Techniques . How can we characterise the accuracy of solid-state DFT codes ? DFT testing parameters GW hybrids
More on software testing October 8, 2013 . Techniques . More thoughts and links on testing of scientific software software testing
Publishing data September 20, 2013 . techniques . Should computational scientists make their files publicly available ? software testing
Water interactions with carbon nanotubes July 4, 2013 . Techniques . Looking at comparison between experiment and modelling in the context of water interaction with carbon nanotubes comparison experiment water nanotubes testing
Software testing May 29, 2013 . techniques . Thoughts on how we should test large, complex scientific codes parameters software testing