Related papers: Molecular Density Functional Theory of Water

Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…

We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…

This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem…

We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by…

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…

Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…

Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We…

Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…

Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology and the earth sciences. Nevertheless,…

We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…

The role of metastable liquid phases in vapor-crystal nucleation is studied using Density Functional Theory(DFT). The model gives a semi-quantitatively accurate description of both the vapor-liquid-solid phase diagram for both simple fluids…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…

Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…

Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…