Blog | Atomistic Computer Simulations: A Practical Guide

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 DFT
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 DFT
A discussion of two of the most common basis sets used in DFT October 23, 2015 . tutorials . Basis sets in DFT DFT
Modelling infinite problems with finite resources October 16, 2015 . tutorials . Covering cell size and periodicity DFT
An Introduction to DFT and Atomistic Simulations October 9, 2015 . tutorials . Introducing a series of tutorials on DFT and atomistic simulations DFT
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 DFT MD
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 DFT vdW
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 vdW
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