17 citations · 28 across the 3 of their papers we have counts for
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physics.chem-ph2023★ 11 cited
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…
physics.chem-ph2021
Third-order many-body expansion of OSV-MP2 wavefunction for low-order scaling analytical gradient computation
Qiujiang Liang, Jun Yang
We present a many-body expansion (MBE) formulation and implementation for efficient computation of analytical energy gradients from OSV-MP2 theory based on our earlier work (Zhou e…
physics.chem-ph2019★ 17 cited
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…