699 citations · 2.3k across the 34 of their papers we have counts for
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A many-body perturbation theory approach to energy band alignment at the crystalline tetracene-silicon interface
M. V. Klymenko, L. Z. Tan, S. P. Russo +1
Hybrid inorganic-organic semiconductor interfaces are of interest for new photovoltaic devices operating above the Shockley-Queisser limit. Predicting energy band alignment at the…
Direct observation of enhanced electron-phonon coupling in copper nanoparticles in the warm-dense matter regime
Quynh L. D. Nguyen, Jacopo Simoni, Kevin M. Dorney +12
Warm-dense matter (WDM) is a highly-excited state that lies at the confluence of solids, plasmas, and liquids and that cannot be described by equilibrium theories. The transient na…
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…
A non-perturbative study of bulk photovoltaic effect enhanced by an optically induced phase transition
Sangeeta Rajpurohit, C. Das Pemmaraju, Tadashi Ogitsu +1
Solid systems with strong correlations and interactions under light illumination have the potential for exhibiting interesting bulk photovoltaic behavior in the non-perturbative re…
Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI3 described by a first-principles based tight-binding model
David J. Abramovitch, Wissam A. Saidi, Liang Z. Tan
Halide perovskites are strongly influenced by large amplitude anharmonic lattice fluctuations at room temperature. We develop a tight binding model for dynamically disordered MAPbI…