A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

In this Article, I review the development of computer simulation techniques for studying
radiation effects in materials from 1946 until 2018. These developments were often closely …

Matter at extreme temperatures and pressures—commonly known as warm dense matter
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …

Production of defects under electron irradiation in a transmission electron microscope (TEM)
due to inelastic effects has been reported for various materials, but the microscopic …

Stopping power is the rate at which a material absorbs the kinetic energy of a charged
particle passing through it—one of many properties needed over a wide range of …

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

Electronic stopping 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 …

Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …

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

We study the dynamics of transient hot H atoms on Pd (100) that originated from dissociative
adsorption of H 2. The methodology developed here, denoted AIMDEF, consists of ab initio …