Related papers: Free energies, vacancy concentrations and density …
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
The energy and structure of dilute hard- and soft-sphere Bose gases are systematically studied in the framework of several many-body approaches, as the variational correlated theory, the Bogoliubov model and the uniform limit approximation,…
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community due to the strong dependence of magnetic properties on composition, concentration, and structural geometry of diluted alloys. To address…
Disordered and hyperuniform structures of densely packed spheres near and at jamming are characterized by vanishing of long-wavelength density fluctuations, or equivalently by long-range power-law decay of the direct correlation function…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
We report tight-binding (TB) and Density Function Theory (DFT) calculations of magnetocrystalline anisotropy energy (MAE) of free Fe (body centerd cubic) and Co (face centered cubic) slabs and nanocrystals. The nanocrystals are truncated…
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 propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
Electronic and magnetic properties of the heavily H-doped LaFeAsO$_{1-x}$H$_x$ $(x\sim0.5 )$ were studied in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). We found a…
The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exhaustive use of atomistic simulations and free energy methods.…
We investigate the structural, magnetocrystalline anisotropy, critical behaviour, and magnetocaloric effect in the layered room-temperature monoclinic ferromagnet Cr$_{1.38}$Te$_2$. The critical behavior is studied by employing various…
New exact interior solutions to the Einstein field equations for anisotropic spheres are found. We utilise a procedure that necessitates a choice for the energy density and the radial pressure. This class contains the constant density model…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
Einstein field equations for anisotropic spheres are solved and exact interior solutions obtained. This paper extends earlier treatments to include anisotropic models which accommodate a wider variety of physically viable energy densities.…
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…
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study,…
Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…