ChemiQ: A Chemistry Simulator for Quantum Computer

TL;DR

ChemiQ is a standalone, modular quantum chemistry simulator designed to facilitate molecular calculations and chemical research on quantum computers, offering visualization and analysis tools.

Contribution

It introduces a full-stack, C++ based quantum chemistry simulation tool that operates independently of third-party packages, supporting various molecular and chemical analyses.

Findings

Successfully simulates ground-state energy and potential energy curves.

Provides visual and graphical analysis of chemical reactions.

Operates efficiently on real or virtual quantum computers.

Abstract

Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly de-scribe strong correlation and complex systems, which are the great challenge in current chemistry simulation. In this paper, we will present a standalone quantum simulation tool for chemistry, ChemiQ, which is designed to assist people carry out chemical research or molecular calculation on real or virtual quantum computers. Under the idea of modular programming in C++ language, the software is designed as a full-stack tool without third-party physics or chemistry application packages. It provides services as follow: visually construct molecular structure, quickly simulate ground-state energy, scan molecular potential energy curve by distance or angle, study chemical reaction, and return calculation results graphically after analysis.