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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…
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…