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Published on: May 27, 2020
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Quantum computation for predicting electron and phonon properties of solids
1Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, United States of America.
Summary
This study applies quantum algorithms like VQE and VQD to predict solid-state material properties using Wannier tight-binding Hamiltonians. These methods accurately determine electronic and phonon bandstructures for various materials.
Area of Science:
- Quantum computing applications in materials science.
- Computational solid-state physics and chemistry.
Background:
- Quantum algorithms like VQE and VQD are primarily used for molecular systems.
- There is a growing need to apply these quantum methods to periodic solid-state materials.
Purpose of the Study:
- To adapt and apply variational quantum eigensolver (VQE) and variational quantum deflation (VQD) algorithms for solid-state materials.
- To accurately predict electronic and phonon bandstructure properties of elemental and multi-component solids.
Main Methods:
- Utilized Wannier tight-binding Hamiltonian (WTBH) approaches.
- Implemented VQE and VQD algorithms for electronic and phonon bandstructure calculations.
- Applied calculations to 307 spin-orbit coupling based electronic WTBHs and 933 finite-difference based phonon WTBHs.
Main Results:
- Successfully demonstrated the accurate prediction of electronic and phonon bandstructures for various solid-state materials.
- VQE-VQD calculations were performed on a large scale for both electronic and phonon Hamiltonians.
Conclusions:
- WTBH model solvers are effective for applying VQE and VQD to solid-state materials.
- The developed workflow can be extended to other quantum algorithms and models, including dynamical mean-field theory problems.
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