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Qiskit Nature overview


Qiskit Nature is an open-source framework which supports solving quantum mechanical natural science problems using quantum computing algorithms. This includes finding ground and excited states of electronic and vibrational structure problems, measuring the dipole moments of molecular systems, solving the Ising and Fermi-Hubbard models on lattices, and much more.

The code comprises chemistry drivers, which when provided with a molecular configuration will return one- and two-body integrals as well as other data that is efficiently computed classically. This output data from a driver can then be used as input in Qiskit Nature that contains logic which is able to translate this into a form that is suitable for quantum algorithms.

For the solution of electronic structure problems, the problem Hamiltonian is first expressed in the second quantization formalism, comprising fermionic excitation and annihilation operators. These can then be mapped to the qubit formalism using a variety of mappings such as Jordan-Wigner, Parity, and more, in readiness for the quantum computation.

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