Related papers: Statistical Mechanics of a Thin Film on a Solid Su…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Transport properties of dense fluids are fundamentally challenging, because the powerful approaches of equilibrium statistical physics cannot be applied. Polar fluids compound this problem, because the long-range interactions preclude the…
The superadiabatic dynamical density functional theory (superadiabatic-DDFT) is a promising new method for the study of colloidal systems out-of-equilibrium. Within this approach the viscous forces arising from interparticle interactions…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
We analyze theoretically a high-speed drainage of liquid films squeezed between a hydrophilic sphere and a textured super-hydrophobic plane, that contains trapped gas bubbles. A super-hydrophobic wall is characterized by parameters $L$…
We propose an in-silico experiment to introduce classical density functional theory (cDFT). Den- sity functional theories, whether quantum or classical, rely on abstract concepts that are non- intuitive. However, they are at the heart of…
We investigate theoretically the morphology of a thin nematic film adsorbed at flat substrate patterned by stripes with alternating aligning properties, normal and tangential respectively. We construct a simple "exactly-solvable" effective…
The vertical transport of solid material in a stratified medium is fundamental to a number of environmental applications, with implications for the carbon cycle and nutrient transport in marine ecosystems. In this work, we study the…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
In this paper, a new method to model solidification of thin liquid films is proposed. \blue{This method is targeted at applications like aircraft icing and tablet coating where the formation of liquid films from impinging droplets on a…
The freezing transition of hard spheres has been well described by various versions of density-functional theory (DFT). These theories should possess the close-packed crystal as a special limit, which represents an extreme testing ground…
We consider the deposition of a film of viscous liquid on a flat plate being withdrawn from a bath, experimentally and theoretically. For any plate speed $U$, there is a range of ``thick'' film solutions whose thickness scales like…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
A thin liquid film covered with an insoluble surfactant in the vicinity of a first-order phase transition is discussed. Within the lubrication approximation we derive two coupled equations to describe the height profile of the film and the…
The structural and interfacial properties of a nanoscopic liquid drops are assessed by means of mechanical, thermodynamical, and statistical mechanical approaches that are discussed in detail, including original developments at both the…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Several model fluids in contact with planar, spherical, and cylindrical walls are investigated for small number densities within density functional theory. The dependence of the solid-fluid interfacial tension on the curvature of spherical…