Posts in category “accuracy”

Testing the reproducibility of DFT calculations

April 12, 2016.
A discussion of a recent paper testing reproducibility in DFT calculations

How do we establish the accuracy of a method ? Full CI quantum Monte Carlo

November 25, 2015.
An overview of full CI quantum Monte Carlo and a discussion of accuracy

Testing DFT for bulk water against quantum Monte Carlo calculations

October 30, 2014.
An exploration of how well DFT models perform against QMC for bulk water

Characterising Accuracy in DFT Codes

July 11, 2014.
How can we characterise the accuracy of solid-state DFT codes ?

Increasing accuracy of DFT with hybrids and corrections

July 25, 2013.
Corrections to hybrid functionals for defect energies