Quantum simulation with IAO

This repository contains the code used in " Quantum simulation of molecular systems with intrinsic atomic orbitals" paper.

Reference: https://arxiv.org/abs/2011.08137

IAO construction

Here you can find the routines to extract a little active subspace from a big basis calculation using the IAO procedure and use this basis to initiate a calculation on quantum computers using the PySCFDriver integrated in Qiskit

• the src directory contains the source code. It is sufficient to copy the entire directory and from that import the methods using

  from generate_hamiltonian import *

• the molecule_geometries contains some example of geometries that can be used

• the file example.py contains a usage example of the methods: we contruct a molecule using the IAO procedure and use it to initialize a VQE calculation

To be executed, the Qiskit version required is

qiskit	0.20.1
qiskit-aer	0.6.1
qiskit-aqua	0.7.5
qiskit-ibm-provider	0.8.0
qiskit-ignis	0.4.0
qiskit-terra	0.15.2