Variational principle of classical density functional theory via Levy’s constrained search method

Time-Dependent Variational Principle in Density Functional Theory

Constrained density functional theory.

Time-dependent current density functional theory via time-dependent deformation functional theory: a constrained search formulation in the time domain.

The logical structure and basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It is shown that the formalism of TDDefFT allows to avoid a traditional external potential-to-density/current mapping. Instead the theory is formulated in a form sim...

Classical Density Functional Theory of Ionic Liquids

Constrained Density-Functional Theory—Configuration Interaction

In this thesis, I implemented a method for performing electronic structure calculations, “Constrained Density Functional Theory–Configuration Interaction” (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of electronic correlation which are not readily available in Density-Functional Theory but are a k...