3 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mes-hall2024
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…
cond-mat.mtrl-sci2023
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…