Research interests

  • Quantum dynamics of spin systems
  • Fundamental theory of NMR and ESR spectroscopy
  • Quantum mechanical calculation of magnetic properties
  • Spin dynamics simulation software and data formats
  • Chemical and biological effects of weak magnetic fields
  • Optimal control of large quantum systems

Current research projects

  • High-performance quantum dynamics simulation algorithms: we are developing computationally efficient approaches to spin dynamics simulations. The largest previously accessible spin systems contained about ten spins. The current version of our Spinach library can handle thousands of spins and simulate NMR experiments on small proteins.
  • XML specification language for spin systems: we are working on a program-independent and platform-independent standard format for the description of NMR and ESR spin systems. A graphical user interface for spin system design is also in the works.
  • Automated processing of quantum decoherence equations: we have created a pattern-matching symbolic processor to facilitate the analytical transformations encountered in the context of Bloch-Redfield-Wangsness spin relaxation theory. The results are used to identify decoherence-free subspaces in quantum spin systems.
  • Quantum mechanical modelling of chemical and biological effects of weak magnetic fields: we are working on theoretical and computational tools for modelling and analysis of spin-selective chemical reactions processes, in particular those believed to be responsible for the magnetic field sense of migratory birds.
  • Optimal control of quantum systems: we are developing new algorithms for the design of time- and energy-efficient quantum control sequences for spin systems. The results are applied to NMR/ESR spectroscopy and quantum dynamics in general.

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