[Chemistry Challenge] High-level periodic electronic structure calculation through quantum computing

[ruiyiQM]

Team name:
UNC Chapel Hill Quantum Chemistry Team

Team members:
Ruiyi Zhou

Applied challenge:

Chemistry Challenge

Project Description:
In this project, I aim to study electron correlation interaction in trans-polyacetylene using high-level periodic electronic structure calculations on quantum computers.
According to Peierls distortion, electron-correlation effect can be controlled through bond-length alteration. Given a weak correlated geometry, electron correlation energy from variational quantum eigen-solver (VQE) calculation on intermediate-scale quantum devices (NISQ) devices matches with results of RCCSD and CASCI calculation on classical computer. Furthermore, it is demonstrated that multi-reference method CASCI and VQE calculation describe static correlation correctly whereas single reference RCCSD fails.

In the end, I will talk about current challenges and difficulties in finding excited states of extended systems. Meanwhile, borrowing the idea from σ SCF, I will also propose to design a new quantum algorithm to target excited states around certain energy range ω.

Presentation:
https://drive.google.com/drive/folders/1NzVjptBDSmOlVcbmBJ60gNhYIKfBVT53?usp=sharing

Source code:
https://github.com/ruiyiQM/Qamuy-Challenge-2022.git
Also available in google drive folder