Related papers: Density functional theory for dense nematics with …
We formulate a density functional theory that describes the phase behavior of hard rods and depleting polymers, as realized in recent experiments on suspensions of \emph{fd} virus and non-adsorbing polymer. The theory predicts the relative…
A Self Consistent Field Theory description of equilibrium, but non uniform, configurations adopted by semi flexible liquid crystal molecules is presented. Two cases are considered, isotropic-nematic phase boundaries, and topological defects…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
The mesocrystal showing both electrorheological and magnetorheological effects is called electro-magnetorheological (EMR) solids. Prediction of the overall magnetic properties of the EMR solids is a challenging task due to the coexistence…
Living materials at different length scales manifest active nematic features such as orientational order, nematic topological defects, and active nematic turbulence. Using numerical simulations we investigate the impact of fluid inertia on…
We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the…
Nonequilibrium steady states in an open system connecting two reservoirs of platelike colloidal particles are investigated by means of a recently proposed phenomenological dynamic density functional theory [M. Bier and R. van Roij, Phys.…
We prove a novel inversion theorem for functionals given as power series in infinite-dimensional spaces and apply it to the inversion of the density-activity relation for inhomogeneous systems. This provides a rigorous framework to prove…
We present a mean-field model of the dense nuclear matter equation of state designed for use in computationally demanding hadronic transport simulations. Our approach, based on the relativistic Landau Fermi-liquid theory, allows us to…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Generalizing recent work on isotropic tensor fields in isotropic and achiral condensed matter systems from two to arbitrary dimensions we address both mathematical aspects assuming perfectly isotropic systems and applications focusing on…
We have calculated the phase diagrams of one--component fluids made of five types of biaxial particles differing in their cross sections. The orientation of the principal particle axis is fixed in space, while the second axis is allowed to…
The expression for the density operator of the damped harmonic oscillator is derived from the master equation in the framework of the Lindblad theory for open quantum systems. Then the von Neumann entropy and effective temperature of the…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
Elongated particles in dense systems often exhibit alignment due to volume exclusion interactions, leading to packing configurations. Traditional models of collective dynamics typically impose this alignment phenomenologically, neglecting…
We derive a large-scale hydrodynamic equation, including diffusive and dissipative effects, for systems with generic static position-dependent driving forces coupling to local conserved quantities. We show that this equation predicts…
The relaxation dynamics of a model fluid of platelike colloidal particles is investigated by means of a phenomenological dynamic density functional theory. The model fluid approximates the particles within the Zwanzig model of restricted…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Cell membranes interact with a myriad of curvature-active proteins that control membrane morphology and are responsible for mechanosensation and mechanotransduction. Some of these proteins, such as those containing BAR domains, are curved…