275 citations · 284 across the 4 of their papers we have counts for
4 papers
Accelerating point defect photo-emission calculations with machine learning interatomic potentials
Kartikeya Sharma, Antoine Loew, Haiyuan Wang +4
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spe…
Electron energy-loss spectrum and exciton band structure of monolayer studied by ab initio Bethe-Salpeter equation calculations
Yun-Chen Shih, Fredrik Andreas Nilsson, Guang-Yu Guo
Bounded excitons in transition metal dichalcogenides monolayers lead to numerous opto-electronic applications, which require a detailed understanding of the exciton dynamics. The d…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
High-throughput search for triplet point defects with narrow emission lines in 2D materials
A. Sajid, F. Nilsson, S. Manti +3
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an ini…