Computational EPR spectroscopy of transition metal complexes with DMRG

Abstract

The importance of transition metal complexes is indisputable. Transition metal complexes form active centers of biol. important enzymes, which support many vital processes in nature, ranging from nitrogen fixation and photosynthesis to drug metab. in human bodies. Many transition metal complexes are used in industry as efficient catalysts in org. synthesis. To model their chem., we must tackle a no. of challenges, ranging from strong electron correlation to relativistic effects. In this talk I will explain how to incorporate spin-orbit coupling effects into the d. matrix renormalization group (DMRG) theory to compute zero-field splitting and EPR g-tensors.