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 …

In the beginning of quantum mechanical Density-Functional Theory (DFT), there was
theThomas-Fermi (TF) model, which uses the electron density p (r)(a function ofonly 3 …

I. Introduction Approximate density functional theory (DFT) has over the pastdecade
emerged as a tangible and versatile computational method. It has been employed suc …

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 …

Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a
new concept or approach to generate a lot of initial interest, only to enter a quiet period of …

A generalized density functional theory (DFT) is proposed based on a generalized
Hohenberg-Kohn theorem with the pair density as the key quantity and the kinetic energy as …

The use of computational chemistry as a tool in the design and development of organic
corrosion inhibitors has been greatly enhanced by the development of density functional …

Cerium based intermetallic compounds exhibit a wealth of physical properties originating
from the electronic states of Ce, ie diamagnetic Ce 4+([Xe] 4f 0), paramagnetic Ce 3+([Xe] 4f …

The new rare earth metal rich intermetallic compounds RE4CoMg (RE= Y, La, Pr, Nd, Sm,
Gd–Tm) were prepared via melting of the elements in sealed tantalum tubes in a water …

The rare earth metal rich compounds RE4RuMg (RE= La–Nd, Sm, Gd–Ho) were obtained
by induction‐melting of the elements in sealed tantalum tubes in a water‐cooled sample …