Related papers: Direct correlation function from the consistent fu…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
An analytical expression for square-well fluid direct correlation function (DCF) obtained recently by Tang (Y.Tang, J. Chem. Phys. 127, 164504 (2007)) in the first-order mean spherical approximation is extended for wider well widths…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
The series expansion for the evolution of the correlation functions of a finite system of hard spheres is derived from direct integration of the solution of the Liouville equation, with minimal regularity assumptions on the density of the…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…
Self-consistent theory for concentrated electrolytes is developed. Oscillatory decay of the charge-charge correlation function with the decay length that shows perfect agreement with the experimentally discovered and so far unexplained…
Verifying entanglement with experimental measurements requires that we take the limitations of experimental techniques into account, while still proving that the data obtained could not have been generated from a classical source. In the…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
Measurements of resonant tunneling through a localized impurity state are used to probe fluctuations in the local density of states of heavily doped GaAs. The measured differential conductance is analyzed in terms of correlation functions…
The recent results of [J. Dubail, J.-M. St\'ephan, J. Viti, P. Calabrese, Scipost Phys. 2, 002 (2017)], which aim at providing access to large scale correlation functions of inhomogeneous critical one-dimensional quantum systems -- e.g. a…
In order to quantify the error budget in the measured probability distribution functions of cell densities, the two-point statistics of cosmic densities in concentric spheres is investigated. Bias functions are introduced as the ratio of…
We characterize the model spaces $K_\Theta$ in which functions with smooth boundary extensions are dense. It is shown that such approximations are possible if and only if the singular measure associated to the singular inner factor of…
The shear stress autocorrelation function has been studied recently by molecular dynamics simulation using the 1/q^n potential for very large n. The results are analyzed and interpreted here by comparing them to the shear stress response…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…