Simulating conical intersections with multiconfigurational methodson a programmablesuperconducting quantum processor

Quantum computing has become an emerging technology in chemical simulations,

as they have been proved to provide expontential accerelations in

computational effort solving quantum many-body problems .

For the time being, quantum devices available to us are generally

noisy intermediate-scale quantum (NISQ) processors, which are generally

composed of tens (or slightly over one hundred) of qubits, if possible.

Regarding to the exponential growth in usage of gates in fully quantum

algorithms such as quantum phase estimation, hybrid quantum-classical

(HQC) algorithms such as Variational Quantum Eigensolver (VQE), has

been considered as prefered in NISQ-era practices, since they usually

require shallower circuits and less coherence time, although at the

expense of additional classical computing treatments. In both simulation

and real quantum devices, variational quantum algorithms has been

successfully used in acquiring energy diagrams for molecular systems.

Other than energy properties, there are applications such as calculating

electronic/energy transition rate, molecular

spectropy, dynamical polarizabilities

and Born-Oppenheimer/non-adiabatic or quantum dynamics.