TenCirChem is an open-source Python library
for simulating
variational quantum algorithms for quantum computational chemistry. TenCirChem shows high-performance in 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 H2O 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 H2 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.