Related papers: Finite-Temperature Density-Functional Theory of Bo…
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…
Hydrodynamic density functional theory (DFT) is applied to analyse dynamic contact angles of droplets in order to assess its predictive capability regarding wetting phenomena at the microscopic scale and to evaluate its feasibility for…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
The Bose-Einstein condensation (BEC) of photons has been realized in one- and two-dimensional systems. When considering the influence of finite-size effect, the condensation in the one-dimensional fibre is of special interest since such a…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
We investigate the ground-state properties of two-component Bose gases confined in one-dimensional harmonic traps in the scheme of density-functional theory. The density-functional calculations employ a Bethe-ansatz-based local-density…
Transition temperatures $T_{c}$ calculated using the BCS model electron-phonon interaction without any adjustable parameters agree with empirical values for quasi-2D cuprate superconductors. They follow from a two-dimensional gas of…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
The partition function and specific heat of a system consisting of a finite number of bosons confined in an external potential are calculated in canonical ensemble. Using the grand partition function as the generating function of the…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
At zero temperature, homogeneous interacting Bose-condensed fluids are entirely superfluid, with remarkable transport properties. A non-superfluid, normal component is induced by finite temperatures and spatial inhomogeneity, the combined…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
We present background concepts of the nuclear density functional theory (DFT) and applications of the time-dependent DFT with the Skyrme energy functional for nuclear response functions. Practical methods for numerical applications of the…
We present an analytically solvable theory of Bose-Einstein condensation in thin film geometries. Analytical closed-form expressions for the critical temperature are obtained in both the low-to-moderate confinement regime (where the film…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
By improving the Bose-Einstein condensate model of dark matter through the repulsive three-particle interaction to better reproduce observables such as rotation curves, both different thermodynamic phases and few-particle correlations are…
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional…