https://github.com/sherrylixuecheng/chem

This is the github repo to support the manuscript "Towards chemical accuracy with shallow quantum circuits: A Hamiltonian engineering approach"
https://github.com/sherrylixuecheng/chem

quantum-chemistry quantum-circuits quantum-computing

Last synced: 2 months ago
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This is the github repo to support the manuscript "Towards chemical accuracy with shallow quantum circuits: A Hamiltonian engineering approach"

• Host: GitHub
• URL: https://github.com/sherrylixuecheng/chem
• Owner: sherrylixuecheng
• Created: 2023-06-08T15:58:14.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2023-10-16T08:51:41.000Z (about 1 year ago)
• Last Synced: 2023-10-17T01:38:47.534Z (about 1 year ago)
• Topics: quantum-chemistry, quantum-circuits, quantum-computing
• Language: Jupyter Notebook
• Homepage:
• Size: 79.6 MB
• Stars: 6
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

        
# CHEM



  

    

  



## Overview

This repository includes the codes and results for the manuscript:

***Towards chemical accuracy with shallow quantum circuits: A Clifford Hamiltonian engineering approach***

## Installation and usage

This repository requires to install two open-sourced packages: 

* [TenCirChem](https://github.com/tencent-quantum-lab/tencirchem): ```pip install tencirchem``` 

## Content list

### Files

* [clifford_autotransform.py](clifford_autotransform.py): This is the codes that implement and run the CHEM approach for seven tested electronic structure systems with different circuit depth and different initializations.

* [scipy_opt.py](scipy_opt.py): This is the python file to generate the results default HEA circuit without CHEM. 

* [plot.ipynb](plot.ipynb): This is a a jupyter notebook to generate all the plots used in the paper.

* [stats.xlsx](stats.xlsx): This is a supplemental excel to summarize the optimized energies and optimized iterations in L-BFGS-B optimization with or without CHEM for different tesed systems.

### Folders

* [results](results): each subfolder contains the collected results for the corresponding. 

  - [clifford_autotransform](results/clifford_autotransform): to collect the results with CHEM method

  - [clifford_init](results/clifford_init): to collect the results with non-transformed Clifford.

  - [random_init](results/random_init): to collect the results without CHEM and directly using random initial guesses to optimize HEA.

  - Several ``.npy`` files summarizes the stats of the corresponding stats

* [figures](figures): contains the figures generated by [plot.ipynb](plot.ipynb) in this folder.

## Please cite us as

```

@article{sun2023chem,

  title={Towards chemical accuracy with shallow quantum circuits: A Clifford Hamiltonian engineering approach},

  author={Sun, Jiace and Cheng, Lixue and Li, Weitang},

  journal={arXiv preprint arXiv:2306.12053},

  year={2023}

}

```