Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers

no code implementations • 1 Apr 2019 • Guang Hao Low, Nicholas P. Bauman, Christopher E. Granade, Bo Peng, Nathan Wiebe, Eric J. Bylaska, Dave Wecker, Sriram Krishnamoorthy, Martin Roetteler, Karol Kowalski, Matthias Troyer, Nathan A. Baker

Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade.

Quantum Physics Emerging Technologies Chemical Physics Computational Physics

Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms

no code implementations • 5 Feb 2019 • Nicholas P. Bauman, Eric J. Bylaska, Sriram Krishnamoorthy, Guang Hao Low, Nathan Wiebe, Karol Kowalski

In analogy to the standard single-reference SES-CC formalism, its unitary CC extension allows one to include the dynamical (outside the active space) correlation effects in an SES induced complete active space (CAS) effective Hamiltonian.

Quantum Physics