415 citations · 1.1k across the 20 of their papers we have counts for
8 papers · 1 filter
Electron dynamics in extended systems within real-time time-dependent density functional theory
Alina Kononov, Cheng-Wei Lee, Tatiane Pereira dos Santos +10
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe…
INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
Xavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev +6
We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). Besides GP…
Effect of chemical disorder on the electronic stopping of solid solution alloys
Edwin E. Quashie, Rafi Ullah, Xavier Andrade +1
The electronic stopping power of nickel-based equiatomic solid solutions alloys NiCr, NiFe and NiCo for protons and alpha projectiles is investigated in detail using real-time time…
Core electrons in the electronic stopping of heavy ions
Rafi Ullah, Emilio Artacho, Alfredo A. Correa
Electronic stopping power in the \(\mathrm{keV/Å}\) range is accurately calculated from first principles. The energy loss to electrons in self-irradiated nickel, a paradigmatic tra…
Non-linear conductivity of metals from real-time quantum simulations
Xavier Andrade, Sebastien Hamel, Alfredo A. Correa
We simulate bulk materials under strong currents by following in real-time the dynamics of the electrons under an electric field. By changing the intensity of the electric field, o…
Electronic Band Structure Effects in the Stopping of Protons in Copper
Edwin E. Quashie, Bidhan C. Saha, Alfredo A. Correa
We present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities where we take into account no…
The electron elevator: excitations across the band gap via a dynamical gap state?
A. Lim, W. M. C. Foulkes, A. P. Horsfild +4
We have used time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to th…
A multiphase equation of state for carbon addressing high pressures and temperatures
Lorin X. Benedict, Kevin P. Driver, Sebastien Hamel +4
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid p…