Calculating Ammonia's Ionization Potentials with a Quantum Computer

In this webinar Dr. Rafael Barfknecht will demonstrate how to compute ionization properties of ammonia using Qrunch’s chemistry-oriented workflow. It introduces the standard sequence of defining a system, encoding it in an appropriate electronic structure representation, selecting an ionization-focused algorithm, and executing the computation. The webinar highlights how Qrunch abstracts quantum computing complexity to provide an interface familiar to computational chemists. It shows how ionization energies and related observables can be derived through Qrunch’s hybrid classical-quantum simulation capabilities. The webinar illustrates how Qrunch’s model handles the removal of electrons and the resulting charged states.

Read more about these use cases under Qrunch showcases.