Large-Scale Calculations by Integrating the Fragmentation Approach With Neural Network Potentials

von Oshima, Rei
Veröffentlicht in: Journal of computational chemistry (2025)

Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals

von Nakajima, Yuya
Veröffentlicht in: Journal of computational chemistry (2024)

RAQET Large-scale two-component relativistic quantum chemistry program package

von Hayami, Masao
Veröffentlicht in: Journal of computational chemistry (2018)