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 …

The density functional theory is one of the most efficient and promising methods of quantum
physics and chemistry. It is a theory of electronic structure formulated in terms of the electron …

It is well known that variational optimization of the energy using approximate density
functionals can give results below the true ground-state energy. This can be attributed to the …

A solid understanding of the Lieb functional FL is important because of its centrality in the
foundations of electronic density functional theory. A basic question is whether directional …

Nonlocal exchange-correlation energy functionals are constructed using the accurate model
exchange-correlation hole for the uniform electron gas developed by Gori-Giorgi and …

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and
Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of …

The solution of the Kohn–Sham equations in the Roothaan's context is presented for atoms
confined by penetrable walls. A new basis set is employed in this work, which was designed …

The partitioning of electron correlation energy into dynamical and nondynamical
components is examined in the context of the local-scaling transformation version of density …

As a first step toward examination of ferromagnetic polymers and dendrimers by ab initio
crystal orbital methods, we elucidated candidates for monomer units with the high-spin …

Because it has been well-known that the effective exchange interaction of spins is much
larger within a molecule than between molecules, it is very important to design high-spin …