most citedTowards the parameterisation of the Hubbard model for salts of BEDT-TTF: A density functional study of isolated molecules

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cond-mat.str-el2008★ 41 cited

Towards the parameterisation of the Hubbard model for salts of BEDT-TTF: A density functional study of isolated molecules

Edan Scriven, B. J. Powell

We calculate the effective Coulomb repulsion between electrons/holes, U, and site energy for an isolated BEDT-TTF [bis(ethylenedithio)tetrathiafulvalene] molecule in vacuo. U=4.2 \…