Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as zero-order function, than weakly and of spin densities do not accurately predict energies many systems when one uses wave functions symmetry. Furthermore, adding correlation to reference energy can lead doub...

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 ...

Conditional probability density functional theory (CP-DFT) determines the ground-state energy of a many-electron system by finding conditional from parallelizable series Kohn-Sham DFT calculations. By directly calculating densities, authors bypass need for an approximate exchange-correlation (XC) functional. CP-DFT is formally exact, but potentials are used in practice. We explore suitable appr...