Showing 1–20 of 40 results
/ Date/ Name
Aug 11, 2017Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited statesOct 9, 2017Generalized Pauli constraints in small atomsMay 4, 2017Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptionsOct 24, 2024The advent of fully variational quantum eigensolvers using a hybrid multiresolution approachApr 8, 2022Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simpleAug 20, 2018Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and PolyacetylenesOct 23, 2017An efficient relativistic density-matrix renormalization group implementation in a matrix-product formulationApr 22, 2024Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum SimulatorsMar 21, 2017Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basisMay 24, 2024Quantum-centric strong and dynamical electron correlation: A resource-efficient second-order $N$-electron valence perturbation theory formulation for near-term quantum devicesDec 21, 2022A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptiveSep 4, 2023Quantum Information-Assisted Complete Active Space Optimization (QICAS)Feb 22, 2015Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range SeparationSep 5, 2014Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional EnvironmentDec 17, 2025Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational SpectraMay 31, 2022Quantum correlations in molecules: from quantum resourcing to chemical bondingJun 22, 2022Quantum network medicine: rethinking medicine with network science and quantum algorithmsDec 19, 2022The Bonsai algorithm: grow your own fermion-to-qubit mappingDec 3, 2013Four-Component Density Matrix Renormalization GroupDec 31, 2015New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation