Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints - INSPIRE

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Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints

Shigeki Gocho
(
- Keio U.
)
,
Hajime Nakamura
(
- Keio U. and
- IBM, Tokyo
)
,
Shu Kanno
(
- Keio U. and
- Mitsubishi, Amagasaki
)
,
Qi Gao
(
- Keio U. and
- Mitsubishi, Amagasaki
)
,
Takao Kobayashi
(
- Keio U. and
- Mitsubishi, Amagasaki
)

Oct 27, 2021

Published in:

npj Computat.Mater. 9 (2023) 1, 13,
npj Computational Materials 9 (2023) 1-9

Published: Jan 21, 2023

e-Print:

2110.14448 [quant-ph]

DOI:

10.1038/s41524-023-00965-1

View in:

ADS Abstract Service

reference search19 citations

Citations per year

Abstract: (Springer)

The ground and excited state calculations at key geometries, such as the Frank–Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy intermediate-scale quantum devices, we proposed a strategy that combined a chemistry-inspired spin-restricted ansatz and a new excited state calculation method called the variational quantum eigensolver under automatically-adjusted constraints (VQE/AC). Unlike the conventional excited state calculation method, called the variational quantum deflation, the VQE/AC does not require the pre-determination of constraint weights and has the potential to describe smooth potential energy surfaces. To validate this strategy, we performed the excited state calculations at the FC and CI geometries of ethylene and phenol blue at the complete active space self-consistent field (CASSCF) level of theory, and found that the energy errors were at most 2 kcal mol

^{−1}

even on the ibm_kawasaki device.

Single-molecule fluorescence
Theoretical chemistry
computer: quantum
decoherence: time
energy: surface
excited state
geometry
noise
enhancement
numerical methods

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