Content area

Abstract

Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum computers hold the promise of transcending such limitations although in the current era the size and noise of these devices militates against significant progress. Here we describe a new and chemically intuitive approach that permits a subdomain of the electronic structure of a molecule to be calculated accurately on a quantum device, while the rest of the molecule is described at a lower level of accuracy using density functional theory running on a classical computer. We demonstrate that our method produces improved results for molecules that cannot be simulated fully on quantum computers but which can be resolved classically at a lower level of approximation. Our algorithm is tunable, so that the size of the quantum simulation can be adjusted to run on available quantum resources. Therefore, as quantum devices become larger, our method will enable increasingly large subdomains to be studied accurately.

Details

1009240
Title
A Scalable Approach to Quantum Simulation via Projection-based Embedding
Publication title
arXiv.org; Ithaca
Publication year
2022
Publication date
May 17, 2022
Section
Quantum Physics
Publisher
Cornell University Library, arXiv.org
Source
arXiv.org
Place of publication
Ithaca
Country of publication
United States
University/institution
Cornell University Library arXiv.org
e-ISSN
2331-8422
Source type
Working Paper
Language of publication
English
Document type
Working Paper
Publication history
 
 
Online publication date
2022-05-18
Milestone dates
2022-03-02 (Submission v1); 2022-05-17 (Submission v2)
Publication history
 
 
   First posting date
18 May 2022
ProQuest document ID
2635335025
Document URL
https://www.proquest.com/working-papers/scalable-approach-quantum-simulation-via/docview/2635335025/se-2?accountid=208611
Full text outside of ProQuest
Copyright
© 2022. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
Last updated
2022-05-19
Database
ProQuest One Academic