A Simple Visual Overview of Qiskit-Natures Components for Ab-Initio Calculations

Ab-initio calculations on atomic structures is per se a highly complex topic, which requires deep knowledge of mathematics and physics.
Luckily, over the decades, software and methods have been developed to allow for user friendlier workflows.
These calculations have been traditionally developed for classical von Neumann computing architectures.
The disruption of quantum computing technologies and their rapid development are now allowing us to perform the calculations of quantum mechanical systems natively on quantum hardware.
However, the added complexity of using quantum algorithms, does not help in understanding the new workflow, which involves a steep learning curve, even for experienced scientists with a traditional molecular modelling background.
In the present work, we present a visual overview of the workflow for ab-initio calculations using qiskit-nature, which is aimed at speeding up the learning process of scientists getting started on the field.