Renormalized site density functional theory

Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature these systems is the presence two very distinct interactions scales (intra- and inter-molecular), as such proper description both effects critical to accuracy calculations. Current SDFT applications utilize same approximation scheme interaction motifs, which negatively impacts results. Dual space methodology, used in this work, alleviates issue by providing flexibility evaluating part traditional field representation. For liquid translates into retaining representation inter-molecular but describing stiff intra-molecular remainder more appropriate conventional based methods. This opens way decouple - idea developed further work case homogeneous reference interactions. We demonstrate that new collective variables, behavior original system at level can be transformed resemble an effective simple fluid mixture. latter linked scale through renormalized parameters. illustrate renormalization procedure several types diatomic liquids, showing approach cures many shortcomings existing