1 Department of Chemistry, Technical University of Denmark2 Physical and Biophysical Chemistry, Department of Chemistry, Technical University of Denmark
Density functional theory (DFT) is today the unchallenged tool for routinely obtaining molecular information on chemical stability, reactivity, and electronic structure across the Periodic Table. The chemical bond is the fundamental unit of molecular structure and reactivity, and thus, large-scale DFT studies of inorganic systems in catalysis and bioinorganic chemistry rely directly on the ability to balance correlation effects in the involved bonds across the s-, p-, and d-blocks. This review concerns recent efforts to describe such bonds accurately and consistently across the s-, p-, and d-blocks. Physical effects and ingredients in functionals, their systematic errors, and approaches to deal with them are discussed, in order to identify broadly applicable methods for inorganic chemistry.
Coordination Chemistry Reviews, 2013, Vol 257, Issue 1, p. 196-209