430 citations · 926 across the 15 of their papers we have counts for
10 papers · 1 filter
Ballistic photocurrent driven by optical phonon modes in a polaronic ferroelectric
Sangeeta Rajpurohit, Tadashi Ogitsu, Liang Z. Tan
We investigate the effect of local electron-phonon coupling on nonlinear optical conductivity in an interacting ferroelectric system. Using real-time simulations, we show an enhanc…
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…
Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures
Katerina P. Hilleke, Eva Zurek, Tadashi Ogitsu +1
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure s…
Phase transformation in boron under shock compression
Shuai Zhang, Heather D. Whitley, Tadashi Ogitsu
Using first-principles molecular dynamics, we calculated the equation of state and shock Hugoniot of various boron phases. We find a large mismatch between Hugoniots based on exist…
Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides -- The Case of CoO
Tyler J. Smart, Tuan Anh Pham, Yuan Ping +1
Small polarons (SPs) are known to exist in most important transition metal oxides (TMOs); however, the nature of small polaron formation remains enigmatic, and a fundamental unders…
Properties of B4C in the shocked state for pressures up to 1.5 TPa
Andrew Shamp, Eva Zurek, Tadashi Ogitsu +2
Density Functional Theory calculations using the quasi-harmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under…