TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era

TL;DR

TenCirChem is an open-source Python library that efficiently simulates variational quantum algorithms for quantum chemistry, supporting noisy circuit simulation and real hardware experiments, advancing NISQ-era quantum computational chemistry research.

Contribution

It introduces a high-performance, versatile quantum chemistry package capable of simulating noisy circuits and running on real quantum hardware, with applications demonstrated on various molecular systems.

Findings

Successful simulation of H2O potential energy curve with 34 qubits

Analysis of quantum gate errors on H2 molecule energy

Exploration of charge transfer dynamics using variational quantum methods

Abstract

TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact representations of quantum states and excitation operators. Additionally, TenCirChem supports noisy circuit simulation and provides algorithms for variational quantum dynamics. TenCirChem's capabilities are demonstrated through various examples, such as the calculation of the potential energy curve of $\textrm{H}_2\textrm{O}$ with a 6-31G(d) basis set using a 34-qubit quantum circuit, the examination of the impact of quantum gate errors on the variational energy of the $\textrm{H}_2$ molecule, and the exploration of the Marcus inverted region for charge transfer rate based on variational quantum dynamics. Furthermore, TenCirChem is capable of running real quantum hardware experiments, making it a versatile tool for both simulation and experimentation in the field of quantum computational chemistry.