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

With the aim of establishing a framework to efficiently perform the practicalapplication of quantum chemistry simulation on near-term quantum devices, weenvision a hybrid quantum--classical framework for leveraging problemdecomposition (PD) techniques in quantum chemistry. Specifically, we use PDtechniques to decompose a target molecular system into smaller subsystemsrequiring fewer computational resources. In our framework, there are two levelsof hybridization. At the first level, we use a classical algorithm to decomposea target molecule into subsystems, and utilize a quantum algorithm to simulatethe quantum nature of the subsystems. The second level is in the quantumalgorithm. We consider the quantum--classical variational algorithm thatiterates between an expectation estimation using a quantum device and aparameter optimization using a classical device. We investigate three popularPD techniques for our hybrid approach: the fragment molecular-orbital (FMO)method, the divide-and-conquer (DC) technique, and the density matrix embeddingtheory (DMET). We examine the efficacy of these techniques in correctlydifferentiating conformations of simple alkane molecules. In particular, weconsider the ratio between the number of qubits for PD and that of the fullsystem; the mean absolute deviation; and the Pearson correlation coefficientand Spearman's rank correlation coefficient. Sampling error is introduced whenexpectation values are measured on the quantum device. Therefore, we study howthis error affects the predictive performance of PD techniques. The presentstudy is our first step to opening up the possibility of using quantumchemistry simulations at a scale close to the size of molecules relevant toindustry on near-term quantum hardware.

Towards the Practical Application of Near-Term Quantum Computers in Quantum Chemistry Simulations: A Problem Decomposition Approach