Posts tagged “DFT”

Self-interaction correction in DFT

August 12, 2016 . dft .
A discussion of a recent paper testing self-interaction correction for atomisation energies
DFT Accuracy

Testing the reproducibility of DFT calculations

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

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

Scaling of DFT calculations with system size

November 20, 2015 . tutorials .
A discussion of how DFT calculations scale with system size

Why you need to understand how minimisers work

November 13, 2015 . tutorials .
A description of how numerical minimisation works and why you need to understand it
DFT algorithms

An introduction to pseudopotentials

November 6, 2015 . tutorials .
Some background to pseudopotentials and why we use them
DFT pseudopotentials

A discussion of the background theory to DFT

October 30, 2015 . tutorials .
A little more on DFT formalism

A discussion of two of the most common basis sets used in DFT

October 23, 2015 . tutorials .
Basis sets in DFT

Modelling infinite problems with finite resources

October 16, 2015 . tutorials .
Covering cell size and periodicity

An Introduction to DFT and Atomistic Simulations

October 9, 2015 . tutorials .
Introducing a series of tutorials on DFT and atomistic simulations

The accuracy of semi-local functionals

October 5, 2015 . DFT .
A brief update
DFT Accuracy hybrids

Orbital-free DFT with PAWs

January 21, 2015 . DFT .
An implementation of OFDFT using PAWs
DFT LinearScaling

Linear scaling methods

November 28, 2014 . Techniques .
An overview of the state of linear scaling DFT methods
DFT LinearScaling MD

Energy-conserving ab initio molecular dynamics

November 14, 2014 . Techniques .
Ab initio MD with absolute energy convergence using an extended Lagrangian

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

Ionic materials and van der Waals

August 8, 2014 . DFT .
How well DFT with vdW methods model ionic materials

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

Approaches to dispersion in DFT

April 25, 2014 . DFT .


DFT Accuracy for weak interactions

March 21, 2014 . DFT .

Accuracy DFT vdW

High-throughput simulation

November 7, 2013 . techniques .

DFT parameters software

Increasing accuracy of DFT with hybrids and corrections

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