299 citations · 740 across the 13 of their papers we have counts for
7 papers · 1 filter
Velocity-gauge real-time time-dependent density functional tight-binding for large-scale condensed matter systems
Qiang Xu, Mauro Del Ben, Mahmut Sait Okyay +3
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.…
HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations
Bryan M. Wong, Cameron Chevalier
We present an open-source software package, HADOKEN (High-level Algorithms to Design, Optimize, and Keep Electrons in Nanowires), for predicting electron confinement/localization e…
Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes
Sarah I. Allec, Niranjan V. Ilawe, Bryan M. Wong
Using large-scale DFT calculations (up to 1,476 atoms and 18,432 orbitals), we present the first detailed analysis on the unusual electronic properties of recently synthesized porp…
Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations
Sarah I. Allec, Bryan M. Wong
Contrary to recent reports, we show that the electronic properties of phosphorene nanotubes are surprisingly rich and much more complex than previously assumed. We find that all ph…
Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas
Niranjan V. Ilawe, M. Belén Oviedo, Bryan M. Wong
Using large-scale, real-time quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multi-particle plasmonic nanoante…
Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations
Sangavi Pari, Abigail Cuéllar, Bryan M. Wong
Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide…