相关论文: A practical density functional for polydisperse po…
We construct a density functional for the lattice gas / Ising model on square and cubic lattices based on lattice fundamental measure theory. In order to treat the nearest-neighbor attractions between the lattice gas particles, the model is…
We show how one can construct \alert{a simple} exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation (GLDA) functional uses only…
A polymer model given in terms of beads, interacting through Hookean springs and hydrodynamic forces, is studied. Brownian dynamics description of this bead-spring polymer model is extended to multiple resolutions. Using this multiscale…
We discuss phase coexistence of polydisperse colloidal suspensions in the presence of adhesion forces. The combined effect of polydispersity and Baxter's sticky-hard-sphere (SHS) potential, describing hard spheres interacting via strong and…
We derive the stationary probability distribution for a non-equilibrium system composed by an arbitrary number of degrees of freedom that are subject to Gaussian colored noise and a conservative potential. This is based on a…
An approach for particle-hole correlation functions, based on the so-called SCRPA, is developed. This leads to a fully self-consistent RPA-like theory which satisfies the $f$-sum rule and several other theorems. As a first step, a simpler…
The derivation of density functional energies from the random phase approximation of self-consistent mean field theory is generalized and applied to a binary blend of diblock copolymers and homopolymers. A nonlocal transformation is…
Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…
Fox's H-function provide a unified and elegant framework to tackle several physical phenomena. We solve the space fractional diffusion equation on the real line equipped with a delta distribution initial condition and identify the…
We prove a novel result wherein the density function of the gradients---corresponding to density function of the derivatives in one dimension---of a thrice differentiable function S (obtained via a random variable transformation of a…
We consider nonparametric regression with functional covariates, that is, they are elements of an infinite-dimensional Hilbert space. A locally polynomial estimator is constructed, where an orthonormal basis and various tuning parameters…
In this work, Flory-Huggins phase diagrams for correlated random copolymers with realistic chain lengths are calculated. This is achieved in two steps. At first we derive a distribution function of copolymer chains with respect to…
We carry out numerical simulations of vesicle formation based on the density functional theory for block copolymer solutions. It is shown by solving the time evolution equations for concentrations that a polymer vesicle is spontaneously…
We evaluate the stopping and image forces on a charged particle moving parallel to a doped sheet of graphene by using the dielectric response formalism for graphene's $\pi$-electron bands in the random phase approximation (RPA). The forces…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
While Flory theories provide an extremely useful framework for understanding the behavior of interacting, randomly branching polymers, the approach is inherently limited. Here we use a combination of scaling arguments and computer…
We study stochastic homogenisation of free-discontinuity surface functionals defined on piecewise rigid functions which arise in the study of fracture in brittle materials. In particular, under standard assumptions on the density, we show…
Motivated by renewed interest in the physics of branched polymers, we present here a complete characterization of the connectivity and spatial properties of $2$ and $3$-dimensional single-chain conformations of randomly branching polymers…
Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…