699 citations · 1k across the 10 of their papers we have counts for
11 papers
Distilling universal machine-learning potentials for moiré lattices across one million atoms
Thomas Huang, Yueyao Fan, Kaichen Xie +7
Atomic reconstruction reshapes moiré materials across multiple scales, from local structure and polarization textures to global electronic topology, yet direct \textit{ab initio} m…
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…
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…
Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers
Duo Song, Nicholas P. Bauman, Guen Prawiroatmodjo +7
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated…
Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations
Eric J. Bylaska, Duo Song, Nicholas P. Bauman +3
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane…
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…