14 citations · 20 across the 3 of their papers we have counts for
4 papers
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
Rui Li, Xing Zhang, Qiming Sun +3
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density fu…
Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning Potentials
Alice E. A. Allen, Rui Li, Sakib Matin +8
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly des…
Exploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework
Divya Suman, Jigyasa Nigam, Sandra Saade +5
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, di…
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
Yu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan +2
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With opti…