Prediction of material performance in fusion reactor environments relies on computational
modelling, and will continue to do so until the first generation of fusion power plants come on …

Atomistic simulations are a primary means of understanding the damage done to metallic
materials by high energy particulate radiation. In many situations the electrons in a target …

Swift heavy ions cause material modification along their tracks, changes primarily due to
their very dense electronic excitation. The available data for threshold stopping powers …

We develop a dynamic spin-lattice-electron model for simulating the time-dependent
evolution of coupled spin, atomic, and electronic degrees of freedom in a magnetic material …

High energy radiation events in ionic and covalent materials can lead to highly excited
electronic configurations which, over time, relax to the ground state, either radiatively by …

The electronic stopping power of palladium (Pd) for protons is investigated based on time-
dependent density functional theory combined with Ehrenfest molecular dynamics …

Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and
electronic stopping the two avenues in which dissipation is usually treated. This separation …

Here we survey the theory and applications of a family of methods (correlated electron-ion
dynamics, or CEID) that can be applied to a diverse range of problems involving the non …

Plane-wave density functional theory was used to study the properties of oxygen vacancies
and interstitials, with different charge states, in MgO. The calculated properties were the …

In radiation damage cascade displacement spikes ions and electrons can reach very high
temperatures and be out of thermal equilibrium. Correct modelling of cascades with …