Q2Chemistry: A quantum computation platform for quantum chemistry

Abstract

Quantum computers provide new opportunities for quantum chemistry. In this article,we present a versatile, ex-tensible, and efficient software package, named Q2Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry. In Q2Chemistry, the wave function and Hamiltonian can be con-veniently mapped into the qubit space, then quantum circuits can be generated corresponding 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 circuits on classical computers. As demonstrated by our benchmark simulations, Q2Chemistry achieves excellent performance in simulating medium scale quantum circuits using the matrix product state algorithm. Applications of Q2Chemistry to simulate molecules and periodic systems are given with performance analysis.