Challenges for numerical simulation of spin dynamics in magnetic resonance

• Date: 2. 4. 2026
• Time: 14:00 - 15:30
• Address:
  Sokolovská 83, Praha
• Room: K1
• Speaker: Zdeněk Tošner

Nuclear magnetic resonance spectroscopy (NMR) is a versatile technique capable to study molecular structure and dynamics at atomic resolution. The underlying quantum mechanics principles and weak interactions allow for detailed description of how nuclear spins respond to external radiofrequency irradiaton. By modulating this irradiation, we can highlight or suppress individual interactions between spins and read out the relevant information. NMR is ideal for application of optimal control theory to design sophisticated experiments with much improved sensitivity. Numerical simulations solving the time dependent Liouville-von Neumann equation are faced with several challenges including exponential scaling of matrix sizes, non-commuting contributions, very fast time variations, and the necessity to follow the dynamics over relatively long evolution times. These numerical problems will be presented within the application to ultra-fast magic angle spinning solid-state NMR of proteins, highlighting the potential of this technique for advanced structural biology studies.