Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers.

ABSTRACT: Quantum computing has recently exhibited great potential in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such as LiH and hydrogen chains of up to 12 qubits, by using quantum algorithms such as variational quantum eigensolver (VQE). Yet, originating from the limitations of the size and the fidelity of near-term quantum hardware, the accurate simulation of large realistic molecules remains a challenge. Here, integrating an adaptive energy sorting strategy and a classical computational method-the density matrix embedding theory, which respectively reduces the circuit depth and the problem size, we present a means to circumvent the limitations and demonstrate the pote

SUBMITTER: Li W 

PROVIDER: S-EPMC9365244 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature