Posts tagged “MD”

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

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

Local hyperdynamics

July 25, 2014 . Techniques .
An approach to speeding up sampling of rare events
MD Size Thermostat LinearScaling

Comments and post-publication peer review

March 2, 2014 . Refereeing .

MD comments refereeing

Accelerating MD

October 28, 2013 . techniques .

MD parameters

Free energy differences

October 17, 2013 . techniques .
A novel approach to finding the free energy difference between two phases of a material
MD software

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

Large defects in silicon

April 26, 2013 . techniques .
Analysing large defect structures in silicon from TEM and forcefield-based MD
Comparison experiment MD

A New Thermostat

March 12, 2013 . techniques .

MD thermostat