Posts tagged “parameters”

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

How large should your simulation be ?

May 14, 2014 . DFT .

DFT parameters Size

High-throughput simulation

November 7, 2013 . techniques .

DFT parameters software

Accelerating MD

October 28, 2013 . techniques .

MD parameters

Speeds and rates relative to experiment

July 17, 2013 . techniques .
How close can we get to experimental speeds or rates in modelling ?
parameters Comparison MD experiment

Software testing

May 29, 2013 . techniques .
Thoughts on how we should test large, complex scientific codes
parameters software testing

What should you do if DFT gets the order wrong ?

April 8, 2013 . DFT .

parameters experiment Comparison