The first-principles band theory paradigm has been a key player not only in the process of
discovering new classes of topologically interesting materials, but also for identifying salient …

The aim of this review article is to assess the descriptive capabilities of the Hubbard‐rooted
LDA+ U method and to clarify the conditions under which it can be expected to be most …

Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …

This review explains the relationship between density functional theory and strongly
correlated models using the simplest possible example, the two-site Hubbard model. The …

The exact functionals associated with the (singlet) ground state and the two singlet excited
states of the asymmetric Hubbard dimer at half-filling are calculated using both Levy's …

The derivative discontinuity is a key concept in electronic structure theory in general and
density functional theory in particular. The electronic energy of a quantum system exhibits …

We present an efficient approach to the electron correlation problem that is well suited for
strongly interacting many-body systems, but requires only mean-field-like computational …

For translationally invariant one-band lattice models, we exploit the ab initio knowledge of
the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking …

We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic
approximation of time-dependent density functional theory in modelling time-resolved …

Density functional theory (DFT) has become a widely applied computational tool in most
chemistry fields. Because of its applicability, DFT calculations involving metal complexes are …