699 citations · 1k across the 35 of their papers we have counts for
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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…
Resource Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach
Mekena Metcalf, Nicholas P. Bauman, Karol Kowalski +1
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resourc…
Sub-system quantum dynamics using coupled cluster downfolding techniques
Karol Kowalski, Nicholas P. Bauman
In this paper, we discuss extending the sub-system embedding sub-algebra coupled cluster (SESCC) formalism and the double unitary coupled cluster (DUCC) Ansatz to the time domain.…