Graeme Henkelman

A fast and robust algorithm for Bader decomposition of charge density

Dynamical simulations of radiation damage and defect mobility in MgO

Collision cascades are investigated in MgO at energies ranging from $400\phantom{\rule{0.3em}{0ex}}\mathrm{eV}\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}5\ph...

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented. In systems where the force along the minimum ene...

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

The problem of determining which activated (and slow) transitions can occur from a given initial state at a finite temperature is addressed. In the harmonic approximation to tra...