Although the atomic structure of amorphous alloys, which lacks long-range translational
symmetry, may appear homogeneous at the macroscopic scale, their local dynamic and/or …

▪ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been
a daunting task owing to the time-scale limitations of the molecular dynamics method. We …

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 transition …

We describe a global optimization technique using “basin-hop**” in which the potential
energy surface is transformed into a collection of interpenetrating staircases. This method …

We propose a dynamical theory of low-temperature shear deformation in amorphous solids.
Our analysis is based on molecular-dynamics simulations of a two-dimensional, two …

Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …

This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …

A method is presented that can find the global minimum of very complex condensed matter
systems. It is based on the simple principle of exploring the configurational space as fast as …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

Within the harmonic approximation to transition state theory, the biggest challenge involved
in finding the mechanism or rate of transitions is the location of the relevant saddle points on …