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Exciton lifetime and optical linewidth profile via exciton-phonon interactions: Theory and first-principles calculations for monolayer MoS
Y. -H. Chan, Jonah B. Haber, Mit H. Naik +4
Exciton dynamics dictate the evolution of photoexcited carriers in photovoltaic and optoelectronic devices. However, interpreting their experimental signatures is a challenging the…
Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
Vivekanand Shukla, Yang Jiao, Jung-Hoon Lee +3
We introduce a new, general-purpose, range-separated hybrid van der Waals density \ph{functional, termed vdW-DF-ahbr,} within the non-empirical vdW-DF method [JPCM 32, 393001 (2020…
An Optimally-Tuned Starting Point for Single-Shot Calculations of Solids
Stephen E. Gant, Jonah B. Haber, Marina R. Filip +5
The dependence of ab initio many-body perturbation theory within the approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predic…