2 papers
physics.chem-ph2026
Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale ab initio Calculations
Qiujiang Liang, Jun Yang
The computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic com…
physics.chem-ph2025
Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
Qiujiang Liang, Jun Yang
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures…