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

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 ${\text{H}}_2\text{O}$ 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 ${\text{H}}_2$ 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.

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Cited by in corpus (5)

• A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
• Towards chemical accuracy with shallow quantum circuits: A Clifford-based Hamiltonian engineering approach
• Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
• Quantum Machine Learning of Molecular Energies with Hybrid Quantum-Neural Wavefunction
• Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers