Showing 21–38 of 38 results
/ Date/ Name
Sep 30, 2025Towards A Transferable Acceleration Method for Density Functional TheoryMar 14, 2026The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry projectMar 25, 2026Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCFMar 31, 2026GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic MoleculesDec 6, 2019Unitary-Coupled Restricted Boltzmann Machine Ansatz for Quantum SimulationsJun 22, 2019Alchemy: A Quantum Chemistry Dataset for Benchmarking AI ModelsOct 17, 2021Non-collinear density functional theoryMar 28, 2016A practical guide to density matrix embedding theory in quantum chemistryMay 1, 2017Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methodsDec 24, 2025AInsteinBench: Benchmarking Coding Agents on Scientific RepositoriesJan 14, 2020Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theoryMar 5, 2021Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor RepresentationOct 20, 2017OpenFermion: The Electronic Structure Package for Quantum ComputersApr 15, 2024Enhancing GPU-acceleration in the Python-based Simulations of Chemistry FrameworkJul 12, 2024Introducing GPU-acceleration into the Python-based Simulations of Chemistry FrameworkOct 5, 2019Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theoryFeb 28, 2020Recent developments in the PySCF program packageOct 13, 2015Stochastic multi-configurational self-consistent field theory