Posts tagged “Techniques”

An efficient approach to ab initio thermodynamics

December 22, 2015 . techniques .
A discussion of a recent paper that shows a new way to improve sampling for DFT free energies
MD algorithms DFT Techniques

Exploring energy landscapes

November 27, 2015 . tutorials .
A discussion of how to find energetic minima and transition states
searching Techniques

Characterising Accuracy in DFT Codes

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