Q$^2$Chemistry: A quantum computation platform for quantum chemistry

TL;DR

Q$^2$Chemistry is a versatile software platform that facilitates the development and simulation of quantum algorithms for quantum chemistry, supporting both quantum and classical computations with high efficiency.

Contribution

It introduces a flexible, extensible platform for quantum chemistry simulations that integrates quantum and classical algorithms and supports execution on real or simulated quantum hardware.

Findings

Efficient simulation of medium-scale quantum circuits with up to 72 qubits

Successful application to molecular and periodic systems

High performance in quantum circuit simulation

Abstract

Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry. In Q$^2$Chemistry, wave function and Hamiltonian can be conveniently mapped into the qubit space, then quantum circuits can be generated according to a specific quantum algorithm already implemented in the package or newly developed by the users. The generated circuits can be dispatched to either a physical quantum computer, if available, or to the internal virtual quantum computer realized by simulating quantum circuit on classical supercomputers. As demonstrated by our benchmark simulations with up to 72 qubit, Q$^2$Chemistry achieves excellent performance in simulating medium scale quantum circuits. Application of Q$^2$Chemistry to simulate molecules and periodic systems are given with performance analysis.