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…
Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers
Guang Hao Low, Nicholas P. Bauman, Christopher E. Granade +9
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow use…
Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
Nicholas P. Bauman, Eric J. Bylaska, Sriram Krishnamoorthy +3
In this paper we outline the extension of recently introduced the sub-system embedding sub-algebras coupled cluster (SES-CC) formalism to the unitary CC formalism. In analogy to th…
Ab initio molecular dynamics simulations of Aluminum solvation
M. I. Lubin, J. H. Bylaska, J. H. Weare
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stabl…
Scalable Parallel Numerical Methods and Software Tools for Material Design
E. Bylaska, S. Khon, S. Baden +4
A new method of solution to the local spin density approximation to the electronic Schrödinger equation is presented. The method is based on an efficient, parallel, adaptive multig…
C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations
Peter R. Taylor, Eric Bylaska, John H. Weare +1
Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the s…