Content area

Abstract

We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally included; after measurement, some state information is preserved for further analysis; and there are potential error-related benefits. Considering four triatomic molecules, we numerically study truncation errors in the harmonic approximation. Further, in order to highlight the fact that our quantum algorithm's primary advantage over classical algorithms is in simulating anharmonic spectra, we consider the anharmonic vibronic spectrum of sulfur dioxide. In the future, our approach could aid in the design of materials with specific light-harvesting and energy transfer properties, and the general strategy is applicable to other spectral calculations in chemistry and condensed matter physics.

Details

1009240
Identifier / keyword
Title
Quantum algorithm for calculating molecular vibronic spectra
Publication title
arXiv.org; Ithaca
Publication year
2019
Publication date
Aug 1, 2019
Section
Physics (Other); 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
2019-08-02
Milestone dates
2018-12-26 (Submission v1); 2019-02-22 (Submission v2); 2019-08-01 (Submission v3)
Publication history
 
 
   First posting date
02 Aug 2019
ProQuest document ID
2161867187
Document URL
https://www.proquest.com/working-papers/quantum-algorithm-calculating-molecular-vibronic/docview/2161867187/se-2?accountid=208611
Full text outside of ProQuest
Copyright
© 2019. 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
2021-08-25
Database
ProQuest One Academic