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 …

State-of-the-art treatment of nuclei and electrons in materials uses ab initio molecular
dynamics for nuclear motion driven by Born-Oppenheimer forces from the electrons. Almost …

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

An analytic closed form for the total energy density functional for Hooke's atom—an artificial
two‐electron system with harmonic electron–nuclear and Coulombic electron–electron …

Applications of the local‐scaling transformation version of density functional theory, LS‐DFT,
to atoms and diatomic molecules are presented. In the case of atoms, explicit kinetic‐and …

Understanding the electronic structure of solids is a basic part of theoretical investigation in
physics. Application of investigative techniques requires the solid under investigation to be" …

We are definitely witnessing an ever-increasing need to study dispersion molecular
interactions that govern a weakly bound molecular world within the density functional theory …

It is shown that, for isolated many‐electron Coulomb systems with Coulombic external
potentials, the usual reductio ad absurdum proof of the Hohenberg–Kohn theorem is …