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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 DFT MD
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