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Abstract

The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will calculate the complex energy of a non-Hermitian Hamiltonian, whose real part is associated with the resonance position and the imaginary part is the inverse of the lifetime. In this study, we propose techniques to simulate resonances on a quantum computer. First, we transformed the scaled molecular Hamiltonian to second-quantization and then used the Jordan-Wigner transformation to transform the scaled Hamiltonian to the qubit space. To obtain the complex eigenvalues, we introduce the Direct Measurement method, which is applied to obtain the resonances of a simple one-dimensional model potential that exhibits pre-dissociating resonances analogous to those found in diatomic molecules. Finally, we applied the method to simulate the resonances of the H\(_2^-\) molecule. Numerical results from the IBM Qiskit simulators and IBM quantum computers verify our techniques.

Details

1009240
Title
Quantum Computing for Atomic and Molecular Resonances
Publication title
arXiv.org; Ithaca
Publication year
2021
Publication date
May 6, 2021
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
2021-06-16
Milestone dates
2020-11-27 (Submission v1); 2020-12-18 (Submission v2); 2021-05-06 (Submission v3)
Publication history
 
 
   First posting date
16 Jun 2021
ProQuest document ID
2465898115
Document URL
https://www.proquest.com/working-papers/quantum-computing-atomic-molecular-resonances/docview/2465898115/se-2?accountid=208611
Full text outside of ProQuest
Copyright
© 2021. 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
2021-06-17
Database
ProQuest One Academic