Quantum Computation of Reactions on Surfaces Using Local Embedding

Gujarati, Tanvi P.; Motta, Mário; Friedhoff, Triet Nguyen; Rice, Julia E.; Nguyen, Nam P.; Barkoutsos, Panagiotis Kl.; Thompson, Richard J.; Smith, Tyler C.; Kagele, Marna; Brei, Mark; Jones, Barbara A.; Williams, Kristen J.

doi:10.48550/arxiv.2203.07536

Cited by 1 publication

(1 citation statement)

References 73 publications

(94 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The resulting effective Hamiltonian is finally solved using VQE. Quantum embedding frameworks, such as density matrix embedding theory (DMET), 28−30 dynamical mean-field theory (DMFT), 31,32 and density functional embedding theory, 30,33 have been employed to make quantum computation feasible for real molecules and materials. Recently, Rossmannek et al have demonstrated the performance of the VQE embedding into classical mean-field methods, including Hartree−Fock (HF) and density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

Correlated Reference-Assisted Variational Quantum Eigensolver

Le,

Tran

2023

J. Phys. Chem. A

View full text Add to dashboard Cite

We propose an active-space approximation to reduce the quantum resources required for variational quantum eigensolver (VQE). Starting from the double exponential unitary coupled-cluster ansatz and employing the downfolding technique, we arrive at an effective Hamiltonian for active space composed of the bare Hamiltonian and a correlated potential caused by the internal-external interaction. The correlated potential is obtained from the one-body second-order Møller–Plesset perturbation theory (OBMP2), which is derived using the canonical transformation and cumulant approximation. Considering different systems with singlet and doublet ground states, we examine the accuracy in predicting both energy and density matrix (by evaluating dipole moment). We show that our approach can dramatically outperform the active-space VQE with an uncorrelated Hartree–Fock reference.

show abstract