5 papers · 1 filter
Learning to Rank for Selected Configuration Interaction
Wan Nie, Songwei Liu, Yingying Yu +2
The accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to app…
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…
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…
Low-data deep quantum chemical learning for accurate MP2 and coupled-cluster correlations
Wai-Pan Ng, Qiujiang Liang, Jun Yang
Accurate ab-initio prediction of electronic energies is very expensive for macromolecules by explicitly solving post-Hartree-Fock equations. We here exploit the physically justifie…
A complete OSV-MP2 analytical gradient theory for molecular structure and dynamics simulations
Ruiyi Zhou, Qiujiang Liang, Jun Yang
We propose an exact algorithm for computing the analytical gradient within the framework of the orbital-specific-virtual (OSV) second-order Møller-Plesset (MP2) theory in resolutio…