English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Materials simulations involving strongly correlated electrons posefundamental challenges to state-of-the-art electronic structure methods but arehypothesized to be the ideal use case for quantum computing. To date, noquantum computer has simulated a molecule of a size and complexity relevant toreal-world applications, despite the fact that the variational quantumeigensolver (VQE) algorithm can predict chemically accurate total energies.Nevertheless, because of the many applications of moderately-sized, stronglycorrelated systems, such as molecular catalysts, the successful use of the VQEstands as an important waypoint in the advancement toward useful chemicalmodeling on near-term quantum processors. In this paper, we take a significantstep in this direction. We lay out the steps, write, and run parallel code foran (emulated) quantum computer to compute the bond dissociation curves of theTiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as arelatively simple chemical system that incorporates d orbitals and strongelectron correlation. Because current VQE implementations on existing quantumhardware are limited by qubit error rates, the number of qubits available, andthe allowable gate depth, recent studies have focused on chemical systemsinvolving s and p block elements. Through VQE + UCCSD calculations of TiH, weevaluate the near-term feasibility of modeling a molecule with d-orbitals onreal quantum hardware. We demonstrate that the inclusion of d-orbitals and theuse of the UCCSD ansatz, which are both necessary to capture the correct TiHphysics, dramatically increase the cost of this problem. We estimate theapproximate error rates necessary to model TiH on current quantum computinghardware using VQE+UCCSD and show them to likely be prohibitive untilsignificant improvements in hardware and error correction algorithms areavailable.

Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules