相关论文: Density functional methods for polymers: a coil-gl…

We present a Green's function method for the evaluation of the particle density profile and of the higher moments of the one-body density matrix in a mesoscopic system of N Fermi particles moving independently in a linear potential. The…

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…

Following a recent work [Gal, Phys. Rev. A 64, 062503 (2001)], a simple derivation of the density-functional correction of the Hartree-Fock equations, the Hartree-Fock-Kohn-Sham equations, is presented, completing an integrated view of…

We present the exact adiabatic theory for the dynamics of the inhomogeneous density distribution of a classical fluid. Erroneous particle number fluctuations of dynamical density functional theory are absent, both for canonical and grand…

Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…

When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body density provides much useful information, a higher level of…

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)…

Polymer stretching in random smooth flows is investigated within the framework of the FENE dumbbell model. The advecting flow is Gaussian and short-correlated in time. The stationary probability density function of polymer extension is…

Properties of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form are investigated numerically. A considerable number of glassy local…

Density-functional theory is utilized to investigate the zero-temperature transition from a Fermi liquid to an inhomogeneous stripe, or Wigner crystal phase, predicted to occur in a one-component, spin-polarized, two-dimensional dipolar…

Nonlinear behavior of electro-osmosis in dilute non-adsorbing polymer solutions with low salinity is investigated with Brownian dynamics simulations and a kinetic theory. In the Brownian simulations, the hydrodynamic interaction between the…

We conduct a numerical study of the dynamic behavior of a dense hard sphere fluid by deriving and integrating a set of Langevin equations. The statics of the system is described by a free energy functional of the Ramakrishnan-Yussouff form.…

A simple theoretical approach is used to investigate active colloids at the free interface and near repulsive substrates. We employ dynamical density functional theory to determine the steady-state density profiles in an effective…

We present the theoretical analysis of the steady state currents and density distributions of particles moving with Langevin dynamics, under the effects of an external potential displaced at constant rate. The Dynamic Density Functional…

This work reviews recent advances in the analytical treatment of the continuum spectrum of correlated few-body non-relativistic Coulomb systems. The exactly solvable two-body problem serves as an introduction to the non-separable…

The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…

The Kullback-Leibler inequality is a way of comparing any two density matrices. A technique to set up the density matrix for a physical system is to use the maximum entropy principle, given the entropy as a functional of the density matrix,…

We represent N-body Coulomb energy in a localized form to achieve massive parallelism. It is a well-known fact that Green's functions can be written as path integrals of field theory. Since two-body Coulomb potential is a Green's function…

We use direct numerical simulations to study homogeneous, and isotropic turbulent flows of dilute polymer solutions at high Reynolds and Deborah numbers. We find that for small wavenumbers $k$, the kinetic energy spectrum shows…

This paper presents a new monolithic free-surface formulation that exhibits correct kinetic and potential energy behavior. We focus in particular on the temporal energy behavior of two-fluids flow with varying densities. Correct energy…