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 …

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

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 …

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 …

Real-time time-dependent density functional theory (TDDFT) is presently the most accurate
available method for computing electronic stopping powers from first principles. However …

Phonon scattering in metals is one of the most fundamental processes in materials science.
However, understanding such processes has remained challenging and requires detailed …

We present the results of the first Charged-Particle Transport Coefficient Code Comparison
Workshop, which was held in Albuquerque, NM October 4–6, 2016. In this first workshop …

We report the results of the second charged-particle transport coefficient code comparison
workshop, which was held in Livermore, California on 24–27 July 2023. This workshop …

The lack of molecular-level understanding for the electronic excitation response of DNA to
charged particle radiation, such as high-energy protons, remains a fundamental scientific …

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 …