Posts tagged “DFT”
Selfinteraction correction in DFTAugust 12, 2016 . dft .

Testing the reproducibility of DFT calculationsApril 12, 2016 . accuracy .

An efficient approach to ab initio thermodynamicsDecember 22, 2015 . techniques .

Scaling of DFT calculations with system sizeNovember 20, 2015 . tutorials .

Why you need to understand how minimisers workNovember 13, 2015 . tutorials .

An introduction to pseudopotentialsNovember 6, 2015 . tutorials .

A discussion of the background theory to DFTOctober 30, 2015 . tutorials .

A discussion of two of the most common basis sets used in DFTOctober 23, 2015 . tutorials .

Modelling infinite problems with finite resourcesOctober 16, 2015 . tutorials .

An Introduction to DFT and Atomistic SimulationsOctober 9, 2015 . tutorials .

The accuracy of semilocal functionals 
Orbitalfree DFT with PAWsJanuary 21, 2015 . DFT .

Linear scaling methodsNovember 28, 2014 . Techniques .

Energyconserving ab initio molecular dynamicsNovember 14, 2014 . Techniques .

Testing DFT for bulk water against quantum Monte Carlo calculationsOctober 30, 2014 . Accuracy .

Ionic materials and van der WaalsAugust 8, 2014 . DFT .

Characterising Accuracy in DFT CodesJuly 11, 2014 . Accuracy .

Band offsets in semiconductors: GW and hybrid functionalsJune 27, 2014 . Techniques .

How large should your simulation be ?May 14, 2014 . DFT .

Approaches to dispersion in DFT 
DFT Accuracy for weak interactions 
Highthroughput simulationNovember 7, 2013 . techniques .

Increasing accuracy of DFT with hybrids and correctionsJuly 25, 2013 . accuracy .
