699 citations · 700 across the 6 of their papers we have counts for
4 papers · 1 filter
Quantum Flow algorithm: quantum simulations of chemical systems using reduced quantum resources and constant depth quantum circuits
Bhumika Jayee, Nathan M. Myers, Duo Song +3
We assess the performance of the Quantum Flow (QFlow) algorithm employing cost-effective solvers based on the unitary coupled-cluster ansatz with single and double excitations (QFl…
Molecular Insights into Yb(III) Speciation in Sulfate-Bearing Hydrothermal Fluids from X-ray Absorption Spectra Informed by ab initio Molecular Dynamics
Xiaodong Zhao, Duo Song, Sebastian Mergelsberg +9
Rare earth elements (REEs) are critical for advanced technologies, yet in hydrothermal aqueous solutions the molecular level details of their interaction with ligands that control…
Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer
John P. Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi +3
The SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, a…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…