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

TenCirChem is an open-source Python libraryfor simulatingvariational quantum algorithms for quantum computational chemistry. TenCirChem shows high-performance in the simulation of unitarycoupled-cluster circuits, using compact representations of quantumstates and excitation operators. Additionally, TenCirChem supports noisy circuit simulation and provides algorithms for variationalquantum dynamics. TenCirChem's capabilities are demonstratedthrough various examples, such as the calculation of the potentialenergy curve of H2O with a 6-31G(d) basis set using a 34-qubitquantum circuit, the examination of the impact of quantum gate errorson the variational energy of the H-2 molecule, and the explorationof the Marcus inverted region for charge transfer rate based on variationalquantum dynamics. Furthermore, TenCirChem is capable of runningreal quantum hardware experiments, making it a versatile tool forboth simulation and experimentation in the field of quantum computationalchemistry.

Automated summary

TenCirChem is an open-source Python library that simulates variational quantum algorithms for quantum computational chemistry. It performs well in simulating unitary coupled-cluster circuits, using compact representations of quantum states and excitation operators. TenCirChem also supports noisy circuit simulation and provides algorithms for variational quantum dynamics. It demonstrates its capabilities through various examples and is capable of running real quantum hardware experiments, making it a versatile tool for simulation and experimentation in quantum computational chemistry.