Research: Development of methods
A new technique to evaluate quantitatively the charge transfer, covalency, centricity and multiplicity of bonds has been developed based on geometric phases of Bloch electrons, generalized localized bond orbitals (Wannier functions), and a Bond Orbital Overlap Population. Our computer program interfaces with a density functional theory code ABINIT and is available as free software.
In the near future, we plan to use the generalized localized orbitals developed in my group to construct models for larger-scale simulations of bio-molecules interacting with inorganic nano-structures.
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