Related papers: Dynamic Self-Consistent Field Theory for Unentangl…
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…
We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is…
A multicomponent extension of our recent theory of simple fluids [ U.M.B. Marconi and S. Melchionna, Journal of Chemical Physics, 131, 014105 (2009) ] is proposed to describe miscible and immiscible liquid mixtures under inhomogeneous, non…
Modeling and simulation of multiphase flows in complex geomerties are challenging due to the complexity in describing the interface topology changes among different phases and the difficulty in implementing the boundary conditions on the…
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
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…
We study a model of flexible block copolymers (BCPs) in which there is an enlthalpic preference for local alignment, among like-block segments. We describe a generalization of the self-consistent field theory (SCFT) of flexible BCPs to…
It is shown that the Shan-Chen (SC) model for non-ideal lattice fluids can be made compliant with a pseudo free-energy principle by simple addition of a gradient force, whose expression is uniquely specified in terms of the fluid density.…
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…
Single molecular species can self-assemble into Frank Kasper (FK) phases, finite approximants of dodecagonal quasicrystals, defying intuitive notions that thermodynamic ground states are maximally symmetric. FK phases are speculated to…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of…
Spurious velocities arising from the imperfect offset of the undesired term at the discrete level are frequently observed in numerical simulations of equilibrium multiphase flow systems using the lattice Boltzmann equation (LBE) method. To…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
We explore the effect of inhomogeneity on electronic properties of the two-dimensional Hubbard model on a square lattice using dynamical mean-field theory (DMFT). The inhomogeneity is introduced via modulated lattice hopping such that in…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
A multi-component lattice Boltzmann model recently introduced (R. Benzi et al. Phys. Rev. Lett 102, 026002 (2009)) to describe some dynamical behaviors of soft-flowing materials is theoretically analyzed. Equilibrium and transport…
We present a free energy lattice Boltzmann model capable of simulating fluid systems with an arbitrary number of immiscible components in principle. Our method is strictly reduction consistent, ensuring that absent fluid components do not…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…