1.2k citations · 2.5k across the 21 of their papers we have counts for
22 papers
Electrical Control of Spin-polarized Topological Currents in Monolayer WTe
Jose H. Garcia, Jinxuan You, Monica García-Mota +6
We evidence the possibility for coherent electrical manipulation of the spin orientation of topologically protected edge states in a low-symmetry quantum spin Hall insulator. By us…
Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage
Natalia E. Koval, Peter Koval, Fabiana Da Pieve +3
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure codes used to assess biologic…
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Charge transfer states at the interface of the pentacene monolayer on TiO and their influence on the optical spectrum
M. P. Ljungberg, O. Vänskä, P. Koval +3
The full monolayer of pentacene adsorbed on rutile TiO(110) provides an intriguing model to study charge-transfer excitations where the optically excited electrons and holes re…
Optical response of silver clusters and their hollow shells from Linear-Response TDDFT
Peter Koval, Federico Marchesin, Dietrich Foerster +1
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We hav…