Join us at the 22nd International Conference on Magnetism (ICM2024) in Bologna, Italy, for an insightful presentation by Dr. Benedikt Schönauer, Senior Expert – Model Quantum Systems at HQS.

On Friday, July 5th at 10:30 AM, our colleague will present groundbreaking work titled:

"A Method to Derive Material-Specific Spin-Bath Descriptions of Materials Displaying Prevalent Spin Physics"

This talk will delve into the intricacies of magnetism and spin physics, true quantum mechanical phenomena that require advanced methods for accurate description. Our researcher will introduce a novel approach for identifying optimal spin-like configurations in molecules and demonstrate a generalized Schrieffer-Wolff transformation to derive effective Hamiltonians. This innovative method is already proving successful with various quantum chemistry Hamiltonians, promising to advance our understanding and application of spin physics in materials.

Abstract:
Magnetism and spin physics are true quantum mechanical effects . Their description usually requires multi-reference methods and can be hidden in the standard description of molecules in quantum chemistry. In this work we present a twofold approach to the description of spin physics in molecules. First, we present a method that identifies the single-particle basis in which a given subset of the orbitals are equivalent with spin degrees of freedom for models and materials which feature significant spin physics. We introduce a metric for the spin-like character of a linear combinations of orbitals of which the optimization yields the optimal spin-like configurations. Second, we demonstrate a generalized Schrieffer-Wolff transformation method to extract the effective Hamiltonian projected on the subspace of the Hilbert space in which the charge degree of freedom of electrons occupying the previously identified orbitals is negligible. The method then yields an effective spin-bath Hamiltonian description for the system. This generalized Schrieffer-Wolff transformations is applicable to a wide range of Hamiltonians and has already been successfully employed with a selection of quantum chemistry Hamiltonians of molecules.

Don't miss this opportunity to engage with cutting-edge research and connect with leading experts in the field. Additionally, HQS Quantum Simulations will also present a scientific poster showcasing more of our latest advancements. We look forward to seeing you in Bologna, a city rich in history and culture, for this exciting event.

See details about the event