1.2k citations · 1.6k across the 10 of their papers we have counts for
11 papers
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…
Downfolded Configuration Interaction for Chemically Accurate Electron Correlation
Jiasheng Li, Jun Yang
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realisti…
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…
Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization
Ziyong Chen, Jun Yang
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-O…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
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…
A general second order complete active space self-consistent-field solver for large-scale systems
Qiming Sun, Jun Yang, Garnet Kin-Lic Chan
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases.…
Tensor factorizations of local second-order Møller Plesset theory
Jun Yang, Yuki Kurashige, Frederick R. Manby +1
Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the com…