699 citations · 1.3k across the 39 of their papers we have counts for
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Quantum algorithms for generator coordinate methods
Muqing Zheng, Bo Peng, Nathan Wiebe +3
This paper discusses quantum algorithms for the generator coordinate method (GCM) that can be used to benchmark molecular systems. The GCM formalism defined by exponential operator…
Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
Avijit Shee, Chia-Nan Yeh, Bo Peng +2
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an…
Fock-space Schrieffer--Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm
Karol Kowalski, Nicholas P. Bauman
We present an extension of many-body downfolding methods to reduce the resources required in the quantum phase estimation (QPE) algorithm. In this paper, we focus on the Schrieffer…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
Sub-system self-consistency in coupled cluster theory
Karol Kowalski
In this Communication, we provide numerical evidence indicating that the standard single-reference coupled-cluster (CC) energies can be calculated alternatively to its copybook def…
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…