536 citations · 1.7k across the 19 of their papers we have counts for
19 papers
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…
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade +31
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of…
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…
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…
Self-interaction effects on charge-transfer collisions
Edwin E. Quashie, Bidhan C. Saha, Xavier Andrade +1
In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics…