20 citations · 45 across the 6 of their papers we have counts for
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Relativistic coupled cluster with completely renormalized and perturbative triples corrections
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +4
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C)…
Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
Grier M. Jones, Run. R. Li, A. Eugene DePrince +1
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic struc…
Riemannian Trust Region Method for Minimization of Fourth Central Moment for Localized Molecular Orbitals
Aliakbar Sepehri, Run R. Li, Mark R. Hoffmann
The importance of Localized Molecular Orbitals in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding can hardly be overstated. However…
Challenges for variational reduced-density-matrix theory: Total angular momentum constraints
Run R. Li, Nicholas C. Rubin, A. Eugene DePrince
The variational two-electron reduced density matrix (v2RDM) method is generalized for the description of total angular momentum () and projection of total angular momentum ($M_{…
Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions
Run R. Li, Marcus D. Liebenthal, A. Eugene DePrince
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron s…
The role of orbital angular momentum constraints in the variational optimization of the two-electron reduced-density matrix
Run R. Li, A. Eugene DePrince
The direct variational determination of the two-electron reduced-density matrix (2-RDM) is usually carried out under the assumption that the 2-RDM is a real-valued quantity. Howeve…