The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

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 …

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

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

Historically, alloy development with better radiation performance has been focused on
traditional alloys with one or two principal element (s) and minor alloying elements, where …

From the early models of electronic stop** power to the current first principles simulations,
the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to …

We examine various integration schemes for the time-dependent Kohn–Sham equations.
Contrary to the time-dependent Schrödinger's equation, this set of equations is nonlinear …

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 …

Application of the non-adiabatic molecular dynamics (NAMD) approach is limited to studying
carrier dynamics in the momentum space, as a supercell is required to sample the phonon …