Blog | Atomistic Computer Simulations: A Practical Guide

Posts tagged “algorithms”

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
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