Related papers: Density functional theory for dense nematics with …
Using Density Functional Theory we theoretically study the orientational properties of uniform phases of hard kites -- two isosceles triangles joined by their common base. Two approximations are used: Scaled Particle Theory, and a new…
We apply kinetic field theory to non-linear cosmic structure formation. Kinetic field theory decomposes the cosmic density field into particles and follows their trajectories through phase space. We assume that initial particle momenta are…
The phase transition of hard-sphere Heisenberg and Neutral Hard spheres mixture fluids has been investigated with the density functional theory in mean-field approximation (MF). The matrix of second derivatives of the grand canonical…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
The rich and diverse dynamics of particle-based systems ultimately originates from the coupling of their degrees of freedom via internal interactions. To arrive at a tractable approximation of such many-body problems, coarse-graining is…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
We develop a rigorous, field-theoretical approach to the study of spontaneous emission in inertial and dissipative nematic liquid crystals, disclosing an alternative application of the massive Stueckelberg gauge theory to describe critical…
In a previous paper, the convergence of the effective field theory approach of Furnstahl, Serot and Tang to the nuclear many-body problem was studied by applying it to selected doubly-magic, and neighboring single-particle and single-hole,…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
In many systems, nucleation of a stable solid may occur in the presence of other (often more than one) metastable phases. These may be polymorphic solids or even liquid phases. In such cases, nucleation of the solid phase from the melt may…
We consider the theory of the glass transition and jamming of hard spheres in the large space dimension limit. Previous investigations were based on the assumption that the probability distribution within a "cage" is Gaussian, which is not…
We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local reformulation of the electrostatics, we develop a novel…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
We examine statistical field theories of polymeric fluids in view of performing numerical simulations. The partition function of these systems can be expressed as a functional integral over real density fields. The introduction of density…
We investigate the tight packing of nematic polymers inside a confining hard sphere. We model the polymer {\sl via} the continuum Frank elastic free energy augmented by a simple density dependent part as well as by taking proper care of the…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
Entropy production quantifies the breaking of time-reversal symmetry in non-equilibrium systems. Here, we develop a direct method to obtain closed, tractable expressions for entropy production in a broad class of dynamical density…