Qiskit Hackathon Taiwan 2024 --- Efficient Ground State Energy Calculation of LiCoO2 using Variational Quantum Eigensolver

setup and env

Only for python 3.11 version.
Download by pip install -r requirements.txt first.
Then you need to install external github library for active space calculation.
- link : https://github.com/HQSquantumsimulations/ActiveSpaceFinder

Notice : We only aim to provide the result and validity of the code.
We want to using VQE to calculate the ground state energy of LiCoO2 ion battery.
However, the size of the molecule is too large to calculate the ground state energy directly.
In order to reduce the calculation cost, we using following method to reduce the size of the molecule.
- Using active space to select the most important orbitals, and only calculate the energy of these orbitals.
- Using $Z_2$ symmetry to reduce the size of the Hamiltonian matrix, so that we can reduce the quantum circuit depth.

Sincerely thanks for our mentor, leo07010, who give us a lot of help and guidance.

Name		Name	Last commit message	Last commit date
Latest commit History 27 Commits
.all-contributorsrc		.all-contributorsrc
Force Qubit Tapering.ipynb		Force Qubit Tapering.ipynb
Qiskit Hackathon.pdf		Qiskit Hackathon.pdf
VQE data.xlsx		VQE data.xlsx
doing_licoo2_sim_pic.ipynb		doing_licoo2_sim_pic.ipynb
readme.md		readme.md
requirements.txt		requirements.txt
vqe-dft with Z2.ipynb		vqe-dft with Z2.ipynb