699 citations · 820 across the 4 of their papers we have counts for
4 papers
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…