Abstract The SRIM (formerly TRIM) Monte Carlo simulation code is widely used to compute a
number of parameters relevant to ion beam implantation and ion beam processing of …

Density functional theory models developed over the past decade provide unique
information about the structure of nanoscale defects produced by irradiation and about the …

The explicit real-time propagation approach for time-dependent density functional theory
(RT-TDDFT) has increasingly become a popular first-principles computational method for …

During the past 50 years ion beam technologies have been proven to be powerful tools in
the continuously growing field of materials science. Ion beams are used for tailoring the …

It has been long hypothesized that the structure of a material bombarded by energetic
particles might approach a certain asymptotic steady state in the limit of high exposure to …

The physical processes that give rise to changes in the microstructure, and the physical and
mechanical properties of materials exposed to energetic particles are initiated by essentially …

We show that atomistic first-principles calculations based on real-time propagation within
time-dependent density functional theory are capable of accurately describing electronic …

We have used a two-temperature nonequilibrium molecular dynamics method for predicting
interfacial thermal resistance across metal-nonmetal interfaces. This method is an extension …

Electronic stop** power in the keV/Å range is accurately calculated from first principles for
high atomic-number projectiles and the effect of core states is carefully assessed. The …

The Born-Oppenheimer approximation is the keystone for molecular dynamics simulations
of radiation damage processes; however, actual materials response involves nonadiabatic …