2025-09-25 Introduction to Quantum Computational Chemistry (hqct2s25)

Contents

This training is designed for students with a foundation in quantum mechanics who are eager to explore the emerging field of quantum computational chemistry. You'll learn how quantum computing can tackle complex many-electron systems and gain hands-on experience simulating quantum algorithms and circuits using high-performance computing (HPC) environments.

The training begins with foundational concepts, introducing how molecular electronic states can be prepared in a quantum circuit and how properties such as electronic energies can be computed. It then focuses on variational quantum algorithms, in particular the Variational Quantum Eigensolver (VQE) and its adaptive version (ADAPT-VQE), which are used to calculate the ground-state energy of molecules by combining quantum and classical computing techniques.

Participants will also learn advanced techniques for working with real quantum hardware. Topics include reducing simulation costs through active space selection, optimising measurements, computing wave function overlaps, and mitigating noise using zero-noise extrapolation (ZNE).

The training includes hands-on materials in the form of interactive notebooks to reinforce key concepts and build confidence in using SDK tools and simulators for studying quantum circuits and algorithms. By the end of the course, participants will have a clearer understanding and broader perspective on the application of quantum algorithms in chemistry.

Prerequisites

• A basic understanding of quantum mechanics is required; prior exposure to quantum computing is recommended.

• Familiarity with Python programming is expected.

• Familiarity with Qiskit or PennyLane will be beneficial.

Hands-On

This training includes practical hands-on sessions where participants will implement and refine key quantum algorithms and protocols. These include VQE, ADAPT-VQE, Hadamard overlap protocols, and error mitigation techniques. All methods will be applied to simple molecular systems and integrated into quantum chemistry workflows.

Content Level

The content level of the course is broken down as:

Language

English

Lecturers

Dr. Mario Hernandez Vera, Tobias Bauer (both LRZ)

Prices and Eligibility

The course is open and free of charge for people from academia and industry from the Member States of the European Union (EU) and Associated Countries to the Horizon 2020 programme.

Registration

Please register with your official e-mail address to prove your affiliation. 

Withdrawal Policy

See Withdrawal

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