Enquiring Electronic Structure Using Quantum Computers: Hands on Qiskit

Abstract Solving the electronic structure for multi-electronic systems is a hard problem. Even small atoms and molecules, approximations have to be made in order solve numerically Schrödinger equation. Although different methods been developed take into account electron correlations, their computational cost reduces feasibility. Quantum simulation provides an alternative traditional enquiring of molecules. Specifically, Variational Eigensolver (VQE) algorithm hybrid quantum-classical implementation on current near term quantum devices. In this work, we explore VQE Qiskit calculating ground-state energy diatomic Hydrogen molecule.