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 reproduction of the interatomic potential in He 2, Ne 2, and Ar 2 by Kohn-Sham theory is
investigated using a density functional program which can perform counterpoise corrections …

In the standard interpretation of spin-density functional theory, a self-consistent Kohn-Sham
calculation within the local spin density (LSD) or generalized gradient approximation (GGA) …

Gradient-corrected density functionals provide a common tool for electronic structure
calculations in quantum chemistry and condensed matter physics. This article explains why …

We consider a model, given by two interacting electrons in an external harmonic potential,
that can be solved analytically for a discrete and infinite set of values of the spring constant …

The local spin density (LSD) approximation, while of only moderate accuracy, has proven
extremely reliable over three decades of use. We argue that any gradient‐corrected …

It is generally believed that the old quantum theory, as presented by Niels Bohr in 1913, fails
when applied to few electron systems, such as the H2 molecule. Here we review recent …

Using JCP format Page 1 The ground state of harmonium Jerzy Cioslowskia) and Katarzyna
Pernal Department of Chemistry and CSIT, Florida State University, Tallahassee, Florida …

Using a recently implemented technique for the calculation of the adiabatic connection (AC)
of density functional theory (DFT) based on Lieb maximization with respect to the external …

The current capabilities of density functional theory reach their limits somewhere in the
region of weak inter-and intramolecular interactions. Hydrogen bonds can be treated, but not …