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19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

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Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2026 · cond-mat.mtrl-sciShow all

4 papers · 2 filters

cond-mat.mtrl-sci2026

Physics-informed time-series forecasting of perovskite photoluminescence stability

Alexander Wieczorek, Manuel Kober-Czerny, Fábio Lopes +5

Accelerated ageing using elevated temperatures and illumination is one of the most common methods to rapidly study the stability of novel semiconductor materials. However, as the p…

cond-mat.mtrl-sci2026

All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework

Bohan Jia, Min-Ye Zhang, Ziqing Guan +2

We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals…

cond-mat.mtrl-sci2026★ 1 cited

Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework

Min-Ye Zhang, Peize Lin, Rong Shi +1

The many-body perturbation theory within the approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-sc…

cond-mat.mtrl-sci2026

Discontinuous character of the ultrafast exciton Mott transition in monolayer WS

Subhadra Mohapatra, Samuel Palato, Nicholas Olsen +2

There are conflicting predictions and reports on the character of the exciton Mott transition (EMT) in monolayer transition metal dichalcogenides. It could be either a discontinuou…