相关论文: A practical density functional for polydisperse po…
The Random Phase and Amplitude Formalism (RPA) has significantly extended the scope of weak turbulence studies. Because RPA does not assume any proximity to the Gaussianity in the wavenumber space, it can predict, for example, how the…
In the framework of dielectric theory the static non-local self-energy of an electron near an ultra-thin polarizable layer has been calculated and applied to study binding energies of image-states near free-standing graphene. The…
We study the density instabilities of a two-dimensional gas of dipolar fermions with aligned dipole moments. We show that the Random Phase Approximation (RPA) for the density-density response function is never accurate for the dipolar gas.…
Special bases of orthogonal polynomials are defined, that are suited to expansions of density and potential perturbations under strict particle number conservation. Particle-hole expansions of the density response to an arbitrary…
Starting from the Abrikosov-Ryzhkin formulation of the 1D random potential problem I find closed functional representations for various physical quantities. These functional integrals are calculated exactly without the use of any…
Hirschman and Widder introduced a class of P\'olya frequency functions given by linear combinations of one-sided exponential functions. The members of this class are probability densities, and the class is closed under convolution but not…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
Let $p$ and $q$ be two imprecise points, given as probability density functions on $\mathbb R^2$, and let $\cal R$ be a set of $n$ line segments (obstacles) in $\mathbb R^2$. We study the problem of approximating the probability that $p$…
In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…
We develop a general analysis of the diffusive dynamics of polydisperse polymers in the presence of chemical potential gradients, within the context of the tube model (with all species entangled). We obtain a set of coupled dynamical…
The time-dependent probability density function of a system evolving towards a stationary state exhibits an oscillatory behavior if the eigenvalues of the corresponding evolution operator are complex. The frequencies \omega_n, with which…
We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
We predict the phase separations of two-dimensional Fermi gases with repulsive contact-type interactions between two spin components. Using density-potential functional theory with systematic semiclassical approximations, we address the…
Over the past two decades, many studies in the Density Functional Theory context revealed new aspects and properties of strongly correlated superfluid quantum systems in numerous configurations that can be simulated in experiments. This was…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
We show a general phenomenon of the constrained functional value for densities satisfying general convexity conditions, which generalizes the observation in Bobkov and Madiman (2011) that the entropy per coordinate in a log-concave random…
We analyze the sedimentation behavior of a polydisperse two-dimensional liquid-crystal fluid using a local density functional theory based on scaled particle theory. Polydispersity is incorporated through variations in the roundness of hard…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…
We propose the quantitative mean-field theory of mechanical unfolding of a globule formed by long flexible homopolymer chain collapsed in poor solvent and subjected to extensional deformation. We demonstrate that depending on the degree of…