Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations. - Zheyong Fan; Topi Siro; Ari Harju (Comput. Phys. Commun., 2013)

Efficient linear-scaling quantum transport calculations on graphics processing units and applications on electron transport in graphene. - Zheyong Fan; Andreas Uppstu; Topi Siro; Ari Harju (Comput. Phys. Commun., 2014)

Efficient molecular dynamics simulations with many-body potentials on graphics processing units. - Zheyong Fan; Wei Chen 033; Ville Vierimaa; Ari Harju (Comput. Phys. Commun., 2017)

GPUQT: An efficient linear-scaling quantum transport code fully implemented on graphics processing units. - Zheyong Fan; Ville Vierimaa; Ari Harju (Comput. Phys. Commun., 2018)

calorine: A Python package for constructing and sampling neuroevolution potential models. - Eric Lindgren; Magnus Rahm; Erik Fransson; Fredrik Eriksson; Nicklas Österbacka; Zheyong Fan; Paul Erhart (J. Open Source Softw., 2024)

NepTrain and NepTrainKit: Automated Active Learning and Visualization Toolkit for Neuroevolution Potentials. - Chengbing Chen; Yutong Li; Rui Zhao; Zhoulin Liu; Zheyong Fan; Gang Tang; Zhiyong Wang (CoRR, 2025)