[HYBRID] Quantum Computing Seminar: SAOOVQE – Quantum Chemistry Meets Quantum Computing

Annotation

The development of hybrid quantum-classical algorithms has revolutionized quantum chemistry simulations, and in this talk, I will introduce State-Averaged Orbital-Optimized VQE (SA-OO-VQE)—an advanced variant of the Variational Quantum Eigensolver (VQE). This method simultaneously optimizes the molecular orbitals and wavefunction parameters, improving the accuracy of quantum simulations, especially for systems with near-degenerate or multi-reference states. SA-OO-VQE has shown promising results in capturing both ground and excited states across different molecular systems. A discussion of both theoretical and experimental aspects of this method will be provided, along with insights into how SA-OO-VQE can pave the way for future applications in quantum chemistry. I will also demonstrate practical examples of performing calculations using the SA-OO-VQE package available on PyPI, showcasing its application in quantum chemistry.

Benefits for the attendees, what they will learn:

Attendees will gain a deeper understanding of the State-Averaged Orbital-Optimized VQE (SA-OO-VQE) method and its advantages in solving complex quantum chemistry problems, particularly for multi-reference systems. They will also learn how to implement calculations using the SA-OO-VQE package from PyPI, gaining hands-on experience with this powerful tool. Additionally, the talk will provide insights into how this method can contribute to the development of future quantum computing applications in molecular and material science.

Level

beginner

Language

English

Prerequisites

Basics knowledge of Python

Basic knowledge of quantum computing is preferred.

Tutor

Silvie Illésová

Silvie Illésová is a Research Assistant at IT4Innovations. She has contributed to research in computational quantum chemistry, focusing on electronic structure calculations and optimization algorithms. Her work includes studies on molecular ion collisions, dissociation rate constants, and transport coefficients, as well as advancements in quantum algorithms like State-Averaged Orbital-Optimized VQE. She has also explored the application of Grassmann manifolds in electronic structure calculations, with particular attention to optimization techniques such as particle swarm optimization.

Acknowledgements

This project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 101101903. The JU receives support from the Digital Europe Programme and Germany, Bulgaria, Austria, Croatia, Cyprus, Czech Republic, Denmark, Estonia, Finland, Greece, Hungary, Ireland, Italy, Lithuania, Latvia, Poland, Portugal, Romania, Slovenia, Spain, Sweden, France, Netherlands, Belgium, Luxembourg, Slovakia, Norway, Türkiye, Republic of North Macedonia, Iceland, Montenegro, Serbia. This project has received funding from the Ministry of Education, Youth and Sports of the Czech Republic.

This course was supported by the Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ (ID:90254).