We review the current state of research on glasses, discussing the theoretical background
and computational models employed to describe them. This article focuses on the use of the …

Molecular dynamics (MD)–the numerical integration of atomistic equations of motion–is a
workhorse of computational materials science. Indeed, MD can in principle be used to obtain …

We give a mathematical framework for temperature accelerated dynamics (TAD), an
algorithm proposed by Sø rensen and Voter in [J. Chem. Phys., 112 (2000), pp. 9599--9606] …

Transition pathways on the energy landscape of atactic polystyrene (aPS) glassy specimens
are probed below its glass-transition temperature. Each of these transitions is considered an …

In this work we develop, test, and implement a methodology that is able to perform, in an
automated manner,“lumping” of a high-dimensional, discrete dynamical system onto a lower …

An alternative graphical representation of the potential energy landscape (PEL) has been
developed and applied to a binary Lennard-Jones glassy system, providing insight into the …

Many physicochemical, materials, and biological systems whose dynamics is too slow to be
addressed via conventional molecular dynamics (MD) simulations can be considered as …

Many important processes in materials and chemical systems are intrinsically atomistic in
nature but involve timescales that span many orders of magnitude, thus exceeding what can …

In this work, a geometrical representation of equilibrium and near equilibrium classical
statistical mechanics is proposed. Within this formalism the equilibrium thermodynamic …

Many important processes in materials systems are intrinsically atomistic in nature but
involve time scales that span many orders of magnitude, thus exceeding what can be …