COBRA: commutator algebra for efficient excited state calculation

[paulineollitrault]

Abstract

Computing the excited states of molecules is essential to the understanding of photochemical reactions and in turn to the design of new materials for e.g. solar cells. Last year the qEOM algorithm was designed and implemented in qiskit (https://arxiv.org/pdf/1910.12890.pdf) to compute the molecular excited states with a quantum device. One of the module of this code is unfortunately badly optimized and limits the scaling to larger molecules. In this project we will tackle this problem making the qEOM algorithm much more efficient.

Description

To do so we will need to implement some symbolic commutator algebra in qiskit. Moreover, we will need to implement a flexible mapping of a N-body fermionic operator to a qubit operator. This project is ambitious but would have a great impact on the qiskit chemistry module and community, and could lead to further collaboration.

Members

• Qiskit Coach: @paulineollitrault
• Anesan Reddy
• Ian Joel David
• Lehlohonolo Mongalo
• Richman Sheshane
• Ilya Sinayskiy

Deliverable

an Aqua module

GitHub repo

https://github.com/paulineollitrault/COBRA