Semiempirical molecular orbital calculations without local approximations re now possible up to 100,000 atoms or more for non-periodic calculations and for repeat units of up to 50,000 atoms. This means the in nanoelectronics both particles of up to 10-15 nm diameter and realistic sized thin-film devices are now accessible. Importantly, very large repeat units in periodic calculathions allow for realsitic models of amorphous systems or those with defects or impurities.<br/>We usually work with an ensemble of snapshots derived from classical molecular dynamics calculations as a basis for NDDO-based single-point calculations to determine the electronic properties of each snapshot. Semiempirical configuration interaction calculations allow us to construct spectra, determine FRET-rates etc. Grids of local properties allow, for instance, simulations of charge transport through devices or proteins and allow us to visualize charge-transfer paths.<br/>Examples of applications in molecular electronics and in electroactive proteins will be given.

Large-scale wavefunctions for electronics and biology

255th National Meeting (2018)

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