Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers

Area of Science:

• Computational Chemistry
• Quantum Computing
• Quantum Simulation

Background:

• Standard quantum chemistry methods struggle with simulating strongly correlated systems.
• Noisy near-term quantum devices are limited to small chemical systems.
• Quantum embedding offers a path to extend the applicability of quantum simulations.

Purpose of the Study:

• To develop and implement a quantum embedding method combining VQE and DFT.
• To simulate the triple bond breaking process in butyronitrile using a real quantum device.
• To assess the potential of the VQE-in-DFT method for strongly correlated systems.

Main Methods:

• Employed a projection-based embedding method.
• Integrated the variational quantum eigensolver (VQE) algorithm with density functional theory (DFT).
• Implemented the VQE-in-DFT method on a real quantum computing device.

Main Results:

• Successfully simulated the triple bond breaking process in butyronitrile.
• Demonstrated efficient implementation of the VQE-in-DFT method on quantum hardware.
• The developed method shows promise for simulating complex chemical fragments.

Conclusions:

• The VQE-in-DFT method is a viable approach for simulating strongly correlated systems.
• This hybrid quantum-classical method extends the capabilities of current quantum computers for chemistry.
• The study paves the way for more accurate simulations of challenging chemical processes.