Related papers: Density functional theory for Baxter's sticky hard…
A theory is developed for magnetically confined Fermi gas at low temperature based on the density functional theory. The theory is illustrated by numerical calculation of density distributions of Fermi atoms $^{40}$K with parameters…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
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…
Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds in particular…
We propose a new method for the evaluation of the particle density and kinetic pressure profiles in inhomogeneous one-dimensional systems of non-interacting fermions, and apply it to harmonically confined systems of up to N=1000 fermions.…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
A recent mode coupling theory of higher-order correlation functions is tested on a simple hard-sphere fluid system at intermediate densities. Multi-point and multi-time correlation functions of the densities of conserved variables are…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
In this work, the local pressure of fluids confined inside nanoslit pores is predicted within the framework of the density functional theory. The Euler-Lagrange equation in the density functional theory of statistical mechanics is used to…
We investigate the value of the correlation function of an inhomogeneous hard-sphere fluid at contact. This quantity plays a critical role in Statistical Associating Fluid Theory (SAFT), which is the basis of a number of recently developed…
We consider a fluid of hard spheres bearing one or two uniform circular adhesive patches, distributed so as not to overlap. Two spheres interact via a ``sticky'' Baxter potential if the line joining the centers of the two spheres intersects…
We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z.…
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…
When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body density provides much useful information, a higher level of…
Within a recently developed mode-coupling theory for fluids confined to a slit we elaborate numerical results for the long-time limits of suitably generalized intermediate scattering functions. The theory requires as input the density…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…