Showing 1–11 of 11 results
/ Date/ Name
Jun 3, 2019The role of orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrixJun 10, 2025Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption SpectroscopySep 29, 2021Challenges for variational reduced-density-matrix theory with three-particle N-representability conditionsNov 11, 2024Two-component relativistic equation-of-motion coupled cluster for electron ionizationJan 15, 2025Automated Quantum Chemistry Code Generation with the p$^\dagger$q PackageJan 21, 2026QDK/Chemistry: A Modular Toolkit for Quantum Chemistry ApplicationsMay 1, 2025Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit HamiltonianMay 16, 2023Riemannian Trust Region Method for Minimization of Fourth Central Moment for Localized Molecular OrbitalsApr 18, 2022Challenges for variational reduced-density-matrix theory: Total angular momentum constraintsApr 20, 2024Relativistic coupled cluster with completely renormalized and perturbative triples correctionsMay 20, 2023Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory