TY - JOUR
T1 - Optimizing the number of measurements for vibrational structure on quantum computers
T2 - coordinates and measurement schemes
AU - Majland, Marco
AU - Jensen, Rasmus Berg
AU - Højlund, Mads Greisen
AU - Zinner, Nikolaj Thomas
AU - Christiansen, Ove
PY - 2023/6
Y1 - 2023/6
N2 - One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However, with major differences between the electronic and vibrational structures of molecules, the question of how the resource requirements of computing anharmonic, vibrational states can be reduced remains relatively unexplored compared to its electronic counterpart. Importantly, bosonic commutation relations, distinguishable Hilbert spaces and vibrational coordinates allow manipulations of the vibrational system that can be exploited to minimize resource requirements. In this work, we investigate the impact of different coordinate systems and measurement schemes on the number of measurements needed to estimate anharmonic, vibrational states for a variety of three-mode (six-mode) molecules. We demonstrate an average of 3-fold (1.5-fold), with up to 7-fold (2.5-fold), reduction in the number of measurements required by employing appropriate coordinate transformations, based on an automized construction of qubit Hamiltonians from a conventional vibrational structure program.
AB - One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However, with major differences between the electronic and vibrational structures of molecules, the question of how the resource requirements of computing anharmonic, vibrational states can be reduced remains relatively unexplored compared to its electronic counterpart. Importantly, bosonic commutation relations, distinguishable Hilbert spaces and vibrational coordinates allow manipulations of the vibrational system that can be exploited to minimize resource requirements. In this work, we investigate the impact of different coordinate systems and measurement schemes on the number of measurements needed to estimate anharmonic, vibrational states for a variety of three-mode (six-mode) molecules. We demonstrate an average of 3-fold (1.5-fold), with up to 7-fold (2.5-fold), reduction in the number of measurements required by employing appropriate coordinate transformations, based on an automized construction of qubit Hamiltonians from a conventional vibrational structure program.
UR - http://www.scopus.com/inward/record.url?scp=85164313070&partnerID=8YFLogxK
U2 - 10.1039/d3sc01984e
DO - 10.1039/d3sc01984e
M3 - Journal article
C2 - 37476724
SN - 2041-6520
VL - 14
SP - 7733
EP - 7742
JO - Chemical Science
JF - Chemical Science
IS - 28
ER -