[Done]Quantum NEB algorithm for chemical reaction path optimization

[yangguohao]

Project Name:

• Quantum NEB algorithm for chemical reaction path optimization.

Team Name:

• GC TEAM

Which challenges would you like to submit your project for?

• Quantum computing today
• Hybrid Quantum-Classical Computing Challenge
• Amazon Braket Challenge

Power-Up plan:

No

Project Link:

An article named Quantum algorithm for a chemical reaction path optimization by using a variational quantum algorithm and a reaction path generation proposed a classical quantum hybrid algorithm. The main idea of the algorithm is encoding the reaction path onto the quantum circuit, and use variational quantum eigensolver (VQE) to obtain the gradient of ground-state energy in NEB method, and iteratively optimize the minimum energy path of chemical reaction and the activation energy. This algorithm is applied to calculate the activation energy and reaction path of hydrogen exchange reaction in the original article. We would like to reproduce the algorithm of this paper to show the practicability of quantum algorithm to some extent.

Project links: https://github.com/yangguohao/QHACK2023

Access to power ups:

In order to be eligible for power ups, the following fields must be completed with "Yes".

We allow Xanadu Quantum Technologies to share our email addresses with the Power-Up Sponsors for the purpose of facilitating the delivery of the Power-Ups.

No

(If applying for AWS’s credits) We have an AWS account

No

(If applying for IBM’s dedicated slots) We confirm that We have filled in the form with the preferred slots.

No

(If applying for IBM’s dedicated slots) We have obtained an IBM ID

No

[JordanAWS]

Hi GC Team, it looks like you didn't use Amazon Braket for your project -- is that right?

[yangguohao]

Hi GC Team, it looks like you didn't use Amazon Braket for your project -- is that right?

Hi, Jordan. No, we didn't use the Amazon Braket. Does that mean we can't submit our project to the Amazon Braket Challenge?