Related papers: Dynamical density functional theory for dense susp…
We propose a simulation method for Brownian dynamics of hard rods in one dimension for arbitrary continuous external force fields. It is an event-driven procedure based on the fragmentation and mergers of clusters formed by particles in…
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…
The simplicity of hard spheres as a model system is deceptive. Although the particles interact solely through volume exclusion, that nevertheless suffices for a wealth of static and dynamical phenomena to emerge, making the model an…
We present a numerical study of dense colloidal suspensions in pressure-driven microchannel flow in two dimensions. The colloids are modeled as elastic and frictional spheres suspended in a Newtonian fluid, which we simulate using the…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
We derive from first principles the mechanical pressure $P$, defined as the force per unit area on a bounding wall, in a system of spherical, overdamped, active Brownian particles at density $\rho$. Our exact result relates $P$, in closed…
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…
In this paper, we report a Brownian dynamics simulation of the mobility-induced phase separation which occurs in a two-dimensional binary mixture of active soft Brownian particles, whose interactions are modeled by non-additive…
Using the generalized Langevin equation formalism and the process of contraction of the description we derive a general memory function equation for the thermal fluctuations of the local density of a simple atomic liquid. From the analysis…
Brownian motion of free particles on curved surfaces is studied by means of the Langevin equation written in Riemann normal coordinates. In the diffusive regime we find the same physical behavior as the one described by the diffusion…
In this paper, we consider a Stochastic Delay Differential Equation with constant delay $r>0$ and, under the same conditions on the coefficients needed to ensure the smoothness of the density plus an ellipticity condition on the diffusion…
We investigate sedimentation of model hard sphere-like colloidal dispersions confined in horizontal capillaries using laser scanning confocal microscopy, dynamical density functional theory, and Brownian dynamics computer simulations. For…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
The cornerstone of time-dependent (TD) density functional theory (DFT), the Runge-Gross theorem, proves a one-to-one correspondence between TD potentials and TD densities of continuum Hamiltonians. In all practical implementations, however,…
Thermally induced particle flow in a charged colloidal suspension is studied in a fluid-mechanical approach. The force density acting on the charged boundary layer is derived in detail. From Stokes' equation with no-slip boundary conditions…
We study the Brownian dynamics and linear response of a particle with inertia moving in a 2-dimensional helical landscape imprinted on a cylindrical surface. In the harmonic well approximation, the deterministic motion separates into free…
We develop a general framework for response theory in diffusion processes governed by Fokker-Planck equations, based on the notion of the Dissipation Function. Using the analytically solvable Brownian oscillator model, we derive exact…
The slow dynamics for a colloidal suspension of particles interacting with a hard-core repulsion complemented by a short-ranged attraction is discussed within the frame of mode-coupling theory for ideal glass transitions for parameter…
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…