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One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
Structure and thermodynamics in restricted primitive model electrolytes are examined using three recently developed versions of a linear form of the modified Poisson-Boltzmann equation. Analytical expressions for the osmotic coefficient and…
We investigate the phenomenon of counterion condensation in a solution of highly charged rigid polyelectrolytes within the cell model. A method is proposed which -- based on the charge distribution function -- identifies both the fraction…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
A conformal gauge theory is used to describe and unify myriad electromechanical and magnetomechanical coupling effects observed in solid continua. Using a space-time pseudo-Riemannian metric in a finite-deformation setup and exploiting the…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
Based on a Debye-Hueckel approach to the one-component plasma we propose a new free energy for incorporating ionic correlations into Poisson-Boltzmann like theories. Its derivation employs the exclusion of the charged background in the…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
We apply density functional theory to study the freezing of superfluid {$^{4}\rm{He}$}, charged bosons and charged fermions at zero temperature. We employ accurate Quantum Monte Carlo data for the linear response function in the uniform…
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…