Related papers: Density-functional study of defects in two-dimensi…

The present-day nanodevice dimensions continuously shrink, with the aim to prolong Moore's law. As downsizing meticulously persists, undesirable dynamic defects, which cause low-frequency noise and structural instability, play detrimental…

We investigate the turbulent dynamics of a two-dimensional active nematic liquid crystal con- strained on a curved surface. Using a combination of hydrodynamic and particle-based simulations, we demonstrate that the fundamental structural…

The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…

We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…

Density-functional theory is used to investigate the phase behavior of colloidal binary hard-platelet and hard-rod fluids near a single hard wall or confined in a slit pore. The Zwanzig model, in which the orientations of the particles of…

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…

We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…

This is the first of three papers devoted to the nonequilibrium thermodynamics of amorphous materials. Our focus here is on the role of internal degrees of freedom in determining the dynamics of such systems. For illustrative purposes, we…

Some implications of the simplest accounting of defects of compatibility in the velocity field on the structure of the classical Navier-Stokes equations are explored, leading to connections between classical elasticity, the elastic theory…

Toroidal nematics are nematic liquid crystals confined within a circular torus and subject to planar degenerate anchoring on the boundary of the torus. They may be droplets floating in an isotropic environment or cavities carved out of a…

A continuum plasticity model for metals is presented from considerations of non-equilibrium thermodynamics. Of specific interest is the application of a fluctuation relation that subsumes the second law of thermodynamics en route to…

Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…

We develop a low-energy field theory for electrically charged crystals. Using the tools of fracton-elasticity duality, generalized to accommodate the magnetic 1-form symmetry of electromagnetism, we show how the elastic and electromagnetic…

We show by means of continuum theory and simulations that geometric percolation in uniaxial nematics of hard slender particles is fundamentally different from that in isotropic dispersions. In the nematic, percolation depends only very…

We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…

An exact description is provided of an almost spherical fluid vesicle with a fixed area and a fixed enclosed volume locally deformed by external normal forces bringing two nearby points on the surface together symmetrically. The conformal…

Recent numerical simulations of lid-driven cavity flow of a nematic liquid crystal have found dynamical behavior where topological defects rotate about the center of the fluid vortex induced by the lid motion. By considering a simpler…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…

Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…